Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44859
Common Name:	Cyclohexylamine
Systematic Name:	cyclohexanamine
RefMet Name:	Cyclohexylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	99.1048 (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:	C6H13N
InChIKey:	PAFZNILMFXTMIY-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Cyclohexylamines [C0002674]
ClassyFire direct parent:	Cyclohexylamines [C0002674]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1CCC(CC1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7965
CHEBI ID:	15773
HMDB ID:	HMDB0031404
KEGG ID:	C00571
Chemspider ID:	7677
BMRB ID:	bmse000451
NP-MRD ID(NMR):	NP0002745
EPA CompTox DB:	DTXCID203996
Plant Metabolite Hub(Pmhub):	MS000006742

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