| SpectraBase Spectrum ID |
5iic5lxBK8r |
| Name |
Captopril |
| CAS Registry Number |
62571-86-2 |
| Classification |
Pharmaceutical drug, antihypertonic |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
217.077264518 u |
| Formula |
C9H15NO3S |
| InChI |
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1 |
| InChIKey |
FAKRSMQSSFJEIM-BQBZGAKWSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
217.283 g/mol |
| Nominal Mass |
217 u |
| Quality |
992 |
| Retention Index |
1644 |
| SMILES |
SC[C@@](C(N1[C@](C(=O)O)(CCC1)[H])=O)(C)[H] |
| SPLASH |
splash10-00dl-9200000000-a07afcfb445848e5a961 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(2S)-1-[(2S)-2-Methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000437 |
