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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:59:07 UTC

Update Date

2023-02-21 17:28:16 UTC

HMDB ID

HMDB0040443

Secondary Accession Numbers

HMDB40443

Metabolite Identification

Common Name

3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

Description

3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214412D          

 15 17  0  0  0  0            999 V2000
   -2.1368   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040443

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=NC2=C1C=CC1=C2N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)

> <INCHI_KEY>
HKZZYGFWIFKKIR-UHFFFAOYSA-N

> <FORMULA>
C10H9N5

> <MOLECULAR_WEIGHT>
199.212

> <EXACT_MASS>
199.085795313

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.672149449293798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.6643366696666666

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.755569412803447

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
55.4313

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylimidazo[4,5-f]quinoxalin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.989  -0.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.989  -2.269   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.655  -3.039   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.324  -2.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.324  -0.727   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.655   0.041   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.009  -3.039   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.340  -2.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.340  -0.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.009   0.041   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.480   0.301   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.854   1.703   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.322   1.539   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.622   3.039   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.989  -0.018   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   13                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   10   12                                                       
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-amino-3-Methyl-3H-imidazo[4,5-F]quinoxaline	HMDB
3-Methyl-3H-imidazo(4,5-F)quinoxalin-2-amine	HMDB
Iqx	HMDB
2-a-3m-IQ	MeSH
2-Amino-3-methylimidazo(4,5-F)quinoxaline	MeSH

Chemical Formula

C₁₀H₉N₅

Average Molecular Weight

199.212

Monoisotopic Molecular Weight

199.085795313

IUPAC Name

3-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

Traditional Name

3-methylimidazo[4,5-f]quinoxalin-2-amine

CAS Registry Number

108354-47-8

SMILES

CN1C(N)=NC2=C1C=CC1=C2N=CC=N1

InChI Identifier

InChI=1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)

InChI Key

HKZZYGFWIFKKIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Benzimidazole
Aminoimidazole
Benzenoid
Pyrazine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Primary amine
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040443)
Cytoplasm (HMDB: HMDB0040443)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040443)

Source

Exogenous

Exogenous (HMDB: HMDB0040443)

Food

Food (HMDB: HMDB0040443)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040443)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.28 g/L	ALOGPS
logP	0.95	ALOGPS
logP	0.66	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.43 m³·mol⁻¹	ChemAxon
Polarizability	20.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.38	31661259
DarkChem	[M-H]-	145.233	31661259
DeepCCS	[M+H]+	136.168	30932474
DeepCCS	[M-H]-	133.772	30932474
DeepCCS	[M-2H]-	169.019	30932474
DeepCCS	[M+Na]+	143.746	30932474
AllCCS	[M+H]+	144.6	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.6	32859911
AllCCS	[M+Na]+	149.7	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	145.5	32859911
AllCCS	[M+HCOO]-	145.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.19 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2472 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	105.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	732.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	276.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	717.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	599.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	39.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	667.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	158.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	576.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	423.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	170.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine	CN1C(N)=NC2=C1C=CC1=C2N=CC=N1	2798.1	Standard polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine	CN1C(N)=NC2=C1C=CC1=C2N=CC=N1	2184.7	Standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine	CN1C(N)=NC2=C1C=CC1=C2N=CC=N1	2522.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2442.8	Semi standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2166.4	Standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2390.0	Semi standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2307.5	Standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2659.1	Semi standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2345.1	Standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2753.6	Semi standard non polar	33892256
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C3N=CC=NC3=CC=C21	2723.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-0900000000-1d75c64944a695c66472	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 10V, Positive-QTOF	splash10-0udi-0190000000-c3370ce5e6cd17c9b46e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 20V, Positive-QTOF	splash10-0udi-0590000000-217cc5601599ef4d0f17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 40V, Positive-QTOF	splash10-01bc-1900000000-df09ea04f362c99c9a9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 10V, Negative-QTOF	splash10-0002-0900000000-40592fa2a47ad623b67f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 20V, Negative-QTOF	splash10-0002-0900000000-c3d459592d6ca60a4e28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 40V, Negative-QTOF	splash10-001i-1900000000-d245ef1a97843b1a7a2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 10V, Negative-QTOF	splash10-0002-0900000000-748e7016bac019dabe1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 20V, Negative-QTOF	splash10-0002-0900000000-c981adf19d044ad278c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 40V, Negative-QTOF	splash10-000t-0900000000-f79ccf57efe83e9529f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 10V, Positive-QTOF	splash10-0udi-0090000000-fc872244ca860c3b9052	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 20V, Positive-QTOF	splash10-0udi-0090000000-fc872244ca860c3b9052	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 40V, Positive-QTOF	splash10-008a-0900000000-99fd0a1dc0dd8ef11027	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020194

KNApSAcK ID

Not Available

Chemspider ID

94777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105041

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine (HMDB0040443)

MOL for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

3D MOL for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

3D SDF for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

3D-SDF for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

PDB for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

3D PDB for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

SMILES for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

INCHI for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

Structure for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

3D Structure for HMDB0040443 (3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra