| SpectraBase Spectrum ID |
sr6GuVC9qU |
| 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 © 2024-2025 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-UHFFFAOYSA-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-9600000000-dc663b6cf70bbfadb855 |
| 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_007504 |
