Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54037
Common Name:	N-acetyl-1,4-benzoquinone imine
Systematic Name:	N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
Synonyms:	4-Acetylimino-2,5-cyclohexadien-1-one; Acetimidoquinone; N-Acetyl-4-benzoquinoneimine; N-acetyl-p-benzoquinone imine [PubChem Synonyms]
Exact Mass:	149.0477 (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:	C8H7NO2
InChIKey:	URNSECGXFRDEDC-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Imines [C0000117]
ClassyFire direct parent:	Secondary ketimines [C0002375]
SMILES:	CC(=O)/N=C /C=CC(=O)C=C1
Studies:	-

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PubChem CID:	39763
CHEBI ID:	29132
HMDB ID:	HMDB0060946

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