| SpectraBase Spectrum ID |
54RwepEJlJS |
| Name |
2,2-di-2,4-Xylyl-3-mercaptopropionic acid, beta-(thio lactone) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
296.123486437 u |
| Formula |
C19H20OS |
| InChI |
InChI=1S/C19H20OS/c1-12-5-7-16(14(3)9-12)19(11-21-18(19)20)17-8-6-13(2)10-15(17)4/h5-10H,11H2,1-4H3 |
| InChIKey |
OXSDQLGKCFQUEJ-UHFFFAOYSA-N |
| SMILES |
C1(=O)C(CS1)(C=1C(=CC(=CC1)C)C)C=1C=CC(=CC1C)C |
| Spectrum/Structure Validation Score (Raman) |
0.931032 |
