| SpectraBase Spectrum ID |
8EQdYqywJa8 |
| Name |
2-Hydroxy-3-trifluoroacetyl-2-trifluoromethyl-(1H,5)benzthiazepine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.010168619 u |
| Formula |
C12H7F6NO2S |
| InChI |
InChI=1S/C12H7F6NO2S/c13-11(14,15)9(20)6-5-19-7-3-1-2-4-8(7)22-10(6,21)12(16,17)18/h1-5,19,21H |
| InChIKey |
PGFVTJIPOIPWRQ-UHFFFAOYSA-N |
| Molecular Weight |
343.243 g/mol |
| SMILES |
C1(C(C(C(F)(F)F)=O)=CNC2=C(S1)C=CC=C2)(C(F)(F)F)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.817034 |
