For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
Cocaine
SpectraBase Compound ID IF7MhkKKIfC
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Mol Weight 303.36 g/mol
Molecular Formula C17H21NO4
Exact Mass 303.147058 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 4dSHxvprFZ0
Name Cocaine
CAS Registry Number 50-36-2
Copyright Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved.
Formula C17H21NO4
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES COC([C@@]1([C@]2(CC[C@@](C[C@@]1(OC(c1ccccc1)=O)[H])(N2C)[H])[H])[H])=O
SPLASH splash10-001i-9500000000-ab59486b62e6e1850f72
Source of Spectrum Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences
Synonyms Methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate