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Cocaine MS2

View entire compound with spectra: 1 NMR, 22 MS (GC), and 3 MS (LC)

Cocaine MS2
SpectraBase Compound ID LwlAEVVA9Po
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+/m1/s1
InChIKey ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Mol Weight 303.36 g/mol
Molecular Formula C17H21NO4
Exact Mass 303.147058 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4gnO8sg8LLH
Name 3b-Hydroxy-1aH,5aH-tropane-2b-carboxylic acid, methyl ester benzoate
CAS Registry Number 50-36-2
Copyright Copyright © 2002-2025 Wiley-VCH GmbH. 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
InChIKey ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Literature Reference J. Heterocycl. Chem. 14, 225 (1977).
NMR Standard not reported
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3