| SpectraBase Spectrum ID |
JF88MWKGRQ8 |
| Name |
Thioctic acid |
| CAS Registry Number |
1077-28-7 |
| Classification |
Pharmaceutical drug, choleretic |
| 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 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
206.043522037 u |
| Formula |
C8H14O2S2 |
| InChI |
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) |
| InChIKey |
AGBQKNBQESQNJD-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
206.318 g/mol |
| Nominal Mass |
206 u |
| Quality |
984 |
| Retention Index |
1880 |
| SMILES |
OC(CCCCC1SSCC1)=O |
| SPLASH |
splash10-0a5a-9310000000-deabcd8d6adaa3838bac |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
5-(1,2-Dithiolan-3-yl)pentanoic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_023544 |
