Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54048
Common Name:	Isocyanic acid
Systematic Name:	isocyanic acid
Synonyms:	HN=C=O; HNCO; ICA; [C(NH)O]; carbimide; hydrogen isocyanate; isocyanate; isocyansaeure; isozyansaeure; methenamide; oxidoazanediidocarbon [PubChem Synonyms]
Exact Mass:	43.0058 (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:	CHNO
InChIKey:	OWIKHYCFFJSOEH-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Imines [C0000117]
ClassyFire direct parent:	Imines [C0000117]
SMILES:	C(=N)=O
Studies:	-

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External database links:

PubChem CID:	6347
CHEBI ID:	29202
HMDB ID:	HMDB0253627
EPA CompTox DB:	DTXCID1047732

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