| SpectraBase Spectrum ID |
3mt7ETvgrFE |
| Name |
7-Chloro-3-cyano-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.028061855 u |
| Formula |
C16H11ClN2OS |
| InChI |
InChI=1S/C16H11ClN2OS/c17-11-6-7-14-13(8-11)19-16(20)12(9-18)15(21-14)10-4-2-1-3-5-10/h1-8,12,15H,(H,19,20)/t12-,15+/m1/s1 |
| InChIKey |
VJOGHYOJGKWFLQ-DOMZBBRYSA-N |
| Molecular Weight |
314.790 g/mol |
| SMILES |
[C@]1(C(NC2=CC(Cl)=CC=C2S[C@]1(C1=CC=CC=C1)[H])=O)(C#N)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.920683 |
