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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)

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SpectraBase Spectrum ID 2kRkUhRWFWq
Name Cocaine
CAS Registry Number 50-36-2
Classification Drug, Pharmaceutical drug, local anesthetic
Comments Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 303.147058156 u
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
Ionization Type Electron Ionization (EI)
Molecular Weight 303.358 g/mol
Nominal Mass 303 u
Quality 996
Retention Index 2187
SMILES [C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C=1C=CC=CC1)=O)[H])(C(OC)=O)[H]
SPLASH splash10-001i-9700000000-d6ec088854a5941ddfa0
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Benzoyl-methyl-ecgonin Erythroxylin Kokain beta-Cocain Methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Technique GC/MS
Wiley ID DD2024_000790