| SpectraBase Spectrum ID |
GaVNIOHcymO |
| Name |
2-(1,3-Benzodioxol-5-yl)-2,3-dihydro-4-phenyl-1,5-benzothiazepine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
359.097999963 u |
| Formula |
C22H17NO2S |
| InChI |
InChI=1S/C22H17NO2S/c1-2-6-15(7-3-1)18-13-22(26-21-9-5-4-8-17(21)23-18)16-10-11-19-20(12-16)25-14-24-19/h1-12,22H,13-14H2 |
| InChIKey |
GXFKHXXAXYNQBJ-UHFFFAOYSA-N |
| Molecular Weight |
359.443 g/mol |
| SMILES |
C1(SC=2C(N=C(C1)C=1C=CC=CC1)=CC=CC2)C=1C=C2OCOC2=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.947574 |
