Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-29 15:53:37 UTC |
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Update Date | 2021-09-26 22:48:55 UTC |
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HMDB ID | HMDB0242313 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1E)-1-Methyltriaz-1-ene |
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Description | (1E)-1-Methyltriaz-1-ene belongs to the class of organic compounds known as propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O). Based on a literature review very few articles have been published on (1E)-1-Methyltriaz-1-ene. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1e)-1-methyltriaz-1-ene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1E)-1-Methyltriaz-1-ene 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 | InChI=1S/CH5N3/c1-3-4-2/h1H3,(H2,2,3) |
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Synonyms | Not Available |
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Chemical Formula | CH5N3 |
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Average Molecular Weight | 59.072 |
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Monoisotopic Molecular Weight | 59.048347173 |
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IUPAC Name | 1-methyltriaz-1-ene |
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Traditional Name | 1-methyltriaz-1-ene |
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CAS Registry Number | Not Available |
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SMILES | CN=NN |
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InChI Identifier | InChI=1S/CH5N3/c1-3-4-2/h1H3,(H2,2,3) |
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InChI Key | CDTOLFKPXAIBGJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O). |
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Kingdom | Organic compounds |
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Super Class | Organic 1,3-dipolar compounds |
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Class | Propargyl-type 1,3-dipolar organic compounds |
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Sub Class | Not Available |
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Direct Parent | Propargyl-type 1,3-dipolar organic compounds |
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Alternative Parents | |
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Substituents | - Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 115.039 | 30932474 | DeepCCS | [M-H]- | 113.144 | 30932474 | DeepCCS | [M-2H]- | 148.375 | 30932474 | DeepCCS | [M+Na]+ | 122.823 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(1E)-1-Methyltriaz-1-ene | CN=NN | 1563.8 | Standard polar | 33892256 | (1E)-1-Methyltriaz-1-ene | CN=NN | 602.5 | Standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene | CN=NN | 1042.3 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1E)-1-Methyltriaz-1-ene,1TMS,isomer #1 | CN=NN[Si](C)(C)C | 1032.2 | Semi standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,1TMS,isomer #1 | CN=NN[Si](C)(C)C | 795.8 | Standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,1TMS,isomer #1 | CN=NN[Si](C)(C)C | 1631.3 | Standard polar | 33892256 | (1E)-1-Methyltriaz-1-ene,2TMS,isomer #1 | CN=NN([Si](C)(C)C)[Si](C)(C)C | 1125.3 | Semi standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,2TMS,isomer #1 | CN=NN([Si](C)(C)C)[Si](C)(C)C | 983.2 | Standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,2TMS,isomer #1 | CN=NN([Si](C)(C)C)[Si](C)(C)C | 1431.4 | Standard polar | 33892256 | (1E)-1-Methyltriaz-1-ene,1TBDMS,isomer #1 | CN=NN[Si](C)(C)C(C)(C)C | 1181.4 | Semi standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,1TBDMS,isomer #1 | CN=NN[Si](C)(C)C(C)(C)C | 1002.7 | Standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,1TBDMS,isomer #1 | CN=NN[Si](C)(C)C(C)(C)C | 1769.5 | Standard polar | 33892256 | (1E)-1-Methyltriaz-1-ene,2TBDMS,isomer #1 | CN=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1443.3 | Semi standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,2TBDMS,isomer #1 | CN=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1363.7 | Standard non polar | 33892256 | (1E)-1-Methyltriaz-1-ene,2TBDMS,isomer #1 | CN=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1532.0 | 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 - (1E)-1-Methyltriaz-1-ene GC-MS (Non-derivatized) - 70eV, Positive | splash10-057i-9000000000-9837c6b1bace161f8613 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1E)-1-Methyltriaz-1-ene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (1E)-1-Methyltriaz-1-ene 10V, Positive-QTOF | splash10-03dl-9000000000-32fa163168e30fadc072 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-Methyltriaz-1-ene 20V, Positive-QTOF | splash10-0006-9000000000-8f3e5e0fd3edf5844429 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-Methyltriaz-1-ene 40V, Positive-QTOF | splash10-03dl-9000000000-466e605f19c7700da97c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-Methyltriaz-1-ene 10V, Negative-QTOF | splash10-0a4i-9000000000-d87d2c92ae22856828f0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-Methyltriaz-1-ene 20V, Negative-QTOF | splash10-0a4i-9000000000-55afbaaf0f591971f5f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-Methyltriaz-1-ene 40V, Negative-QTOF | splash10-053r-9000000000-7aac2035228d7ed26106 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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