| SpectraBase Spectrum ID |
7PGf87RTlbW |
| 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-9300000000-6aa411ac0ed78bba7321 |
| 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 |
