| SpectraBase Spectrum ID |
1qYGpXJeM0Z |
| Name |
7-Chloro-3-cyano-2,3-dihydro-2-(p-tolyl)-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 |
328.043711920 u |
| Formula |
C17H13ClN2OS |
| InChI |
InChI=1S/C17H13ClN2OS/c1-10-2-4-11(5-3-10)16-13(9-19)17(21)20-14-8-12(18)6-7-15(14)22-16/h2-8,13,16H,1H3,(H,20,21)/t13-,16+/m1/s1 |
| InChIKey |
ZICABOMPSQXYLP-CJNGLKHVSA-N |
| Molecular Weight |
328.817 g/mol |
| SMILES |
[C@]1(C(NC2=CC(Cl)=CC=C2S[C@]1(C=1C=CC(=CC1)C)[H])=O)(C#N)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.864285 |
