Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56358
Common Name:	4-methylimidazole
Systematic Name:	4-methyl-1H-imidazole
RefMet Name:	4-Methylimidazole
Synonyms:	4(5)-methylimidazole; 4-MEI; 4-METHYLIMIDAZOLE; 4-Me-i; 4MI [PubChem Synonyms]
Exact Mass:	82.0531 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H6N2
InChIKey:	XLSZMDLNRCVEIJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazoles [C0000078]
SMILES:	Cc1c[nH]cn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13195
CHEBI ID:	40035
HMDB ID:	HMDB0246511
Plant Metabolite Hub(Pmhub):	MS000027048

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y