| SpectraBase Spectrum ID |
AuYoNeEWJNL |
| Name |
4-(4-Chloro-benzyloxymethyl)-4A,8A-dihydro-1H-isothiochromene-6-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
329.064113012 u |
| Formula |
C18H16ClNOS |
| InChI |
InChI=1S/C18H16ClNOS/c19-17-5-2-13(3-6-17)9-21-10-16-12-22-11-15-4-1-14(8-20)7-18(15)16/h1-7,12,15,18H,9-11H2 |
| InChIKey |
BCKORLYAQXOMJS-UHFFFAOYSA-N |
| Molecular Weight |
329.845 g/mol |
| SMILES |
C12C(=CSCC1C=CC(=C2)C#N)COCC=1C=CC(=CC1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.903651 |
