Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58593
Common Name:	Dicyclohexylmethane-4,4'-diisocyanate
Systematic Name:	1,1'-methylenebis(4-isocyanatocyclohexane)
Synonyms:	4,4'-Diisocyanatodicyclohexylmethane; 4,4'-Methylenedi(cyclohexyl isocyanate); Bis(4-isocyanatocyclohexyl)methane; Dicyclohexylmethane-4,4'-di-isocyanate; HMDI; Hydrogenated MDI; Hylene W; Methylene bis(4-cyclohexylisocyanate); Methylene bis-(4-cyclohexylisocyanate); dicyclohexylmethane 4,4'-diisocyanate [PubChem Synonyms]
Exact Mass:	262.1681 (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:	C15H22N2O2
InChIKey:	KORSJDCBLAPZEQ-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Isocyanates
ClassyFire direct parent:	Isocyanates
SMILES:	C1CC(CCC1CC1CCC(CC1)N=C=O)N=C=O
Studies:	-

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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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.