Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:43:05 UTC |
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Update Date | 2021-09-26 22:52:23 UTC |
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HMDB ID | HMDB0244568 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol |
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Description | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. Based on a literature review very few articles have been published on 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-((7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1 InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) |
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Synonyms | Value | Source |
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4-(2-(7-amino-2-(2-Furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol | MeSH |
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Chemical Formula | C16H15N7O2 |
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Average Molecular Weight | 337.336 |
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Monoisotopic Molecular Weight | 337.128722759 |
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IUPAC Name | 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol |
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Traditional Name | 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1 |
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InChI Identifier | InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) |
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InChI Key | PWTBZOIUWZOPFT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Triazines |
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Sub Class | Aminotriazines |
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Direct Parent | 1,3,5-triazine-2,4-diamines |
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Alternative Parents | |
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Substituents | - 2,4-diamine-s-triazine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- N-aliphatic s-triazine
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- 1,3,5-triazine
- Benzenoid
- Azole
- Furan
- Heteroaromatic compound
- 1,2,4-triazole
- Oxacycle
- Azacycle
- Secondary amine
- Amine
- Primary amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol | NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1 | 4145.1 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol | NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1 | 3363.1 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol | NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1 | 3720.0 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12 | 3494.7 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12 | 3330.6 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12 | 4708.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C)C=C1 | 3383.2 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C)C=C1 | 3242.2 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C)C=C1 | 4794.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #3 | C[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C | 3468.5 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #3 | C[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C | 3500.1 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #3 | C[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C | 5014.2 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #4 | C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3487.4 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #4 | C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3448.3 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TMS,isomer #4 | C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 5078.6 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)C=C1 | 3451.8 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)C=C1 | 3405.0 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)C=C1 | 4329.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #2 | C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3468.9 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #2 | C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3341.4 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #2 | C[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 4407.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C)[Si](C)(C)C)=N1 | 3408.8 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C)[Si](C)(C)C)=N1 | 3524.2 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C)[Si](C)(C)C)=N1 | 4515.2 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1 | 3458.9 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1 | 3400.1 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1 | 4041.0 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12 | 3851.7 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12 | 3696.1 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NC2=NC(C3=CC=CO3)=NN12 | 4744.6 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C(C)(C)C)C=C1 | 3800.4 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C(C)(C)C)C=C1 | 3548.6 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)[Si](C)(C)C(C)(C)C)C=C1 | 4812.0 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C | 3833.5 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C | 3852.4 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C | 4889.3 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3847.0 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3821.2 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 4950.9 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C=C1 | 3963.2 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C=C1 | 3929.6 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C=C1 | 4428.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3974.8 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 3864.0 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=NC2=NC(C3=CC=CO3)=NN12 | 4508.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1 | 3947.5 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1 | 4048.6 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C=C1)C1=NC2=NC(C3=CC=CO3)=NN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1 | 4477.4 | Standard polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1 | 4101.6 | Semi standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1 | 4078.8 | Standard non polar | 33892256 | 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(C2=NC3=NC(C4=CC=CO4)=NN3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1 | 4205.5 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9362000000-640fe18c8359b48ec527 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Positive-QTOF | splash10-000i-0119000000-7a733f702e0fcdcc5b04 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Positive-QTOF | splash10-01bi-0895000000-67f542cbc3cbb91b0a73 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Positive-QTOF | splash10-0007-9210000000-d8b64b78761c4ba1caf7 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Negative-QTOF | splash10-000i-0129000000-75380597fc4d2e76af4a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Negative-QTOF | splash10-014j-3943000000-8a519a734cdc65f2f6bf | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Negative-QTOF | splash10-00rg-7941000000-f32a52cc3bb69836bc60 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Negative-QTOF | splash10-000i-0019000000-fbdfc77ad57672372efe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Negative-QTOF | splash10-000f-0379000000-04759263bd6913b2663f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Negative-QTOF | splash10-0007-9542000000-406421441596cf6313ef | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 10V, Positive-QTOF | splash10-000i-0009000000-ba362ae53c8247893a86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 20V, Positive-QTOF | splash10-000i-0009000000-e740e8e91297de104156 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol 40V, Positive-QTOF | splash10-002f-9461000000-939809dd7897466d9714 | 2021-10-12 | Wishart Lab | View Spectrum |
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