Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54461
Common Name:	Methylphenidate hydrochloride
Systematic Name:	2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride
RefMet Name:	Methylphenidate hydrochloride
Synonyms:	methylphenidate HCl; methylphenidylacetate hydrochloride [PubChem Synonyms]
Exact Mass:	269.1183 (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:	C14H20ClNO2
InChIKey:	JUMYIBMBTDDLNG-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Amines
ClassyFire direct parent:	Aralkylamines
SMILES:	COC(=O)C(c1ccccc1)C1CCCC[NH2+]1.[Cl-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10945497
CHEBI ID:	31836
EPA CompTox DB:	DTXCID003299

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