SpectraBase Spectrum ID |
5Xjd7ygDwfo |
Name |
Benzoylecgonine isopropyl ester |
CAS Registry Number |
137819-55-7 |
Classification |
Drug, Pharmaceutical drug, local anesthetic, psychomimetic |
Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
Exact Mass |
331.178358285 u |
Formula |
C19H25NO4 |
InChI |
InChI=1S/C19H25NO4/c1-12(2)23-19(22)17-15-10-9-14(20(15)3)11-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15+,16-,17+/m0/s1 |
InChIKey |
NGJWCZYRIKMKEP-VVLHAWIVSA-N |
Ionization Type |
Electron Ionization (EI) |
Molecular Weight |
331.412 g/mol |
Nominal Mass |
331 u |
Quality |
921 |
Retention Index |
2603 |
SMILES |
[C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C1=CC=CC=C1)=O)[H])(C(OC(C)C)=O)[H] |
SPLASH |
splash10-001i-9320000000-a19d454a4627894e3484 |
Source of Spectrum |
DigiLab GmbH (C) 2024 |
Synonyms |
Propan-2-yl-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
Technique |
GC/MS |
Wiley ID |
DD2024_000226 |