| SpectraBase Spectrum ID |
EDC35HmJ5cM |
| Name |
Diltiazem-m (o-desmethyldesamino,oh,-H2O) ac |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
397.098393885 u |
| Formula |
C21H19NO5S |
| InChI |
InChI=1S/C21H19NO5S/c1-4-22-17-7-5-6-8-18(17)28-20(19(21(22)25)27-14(3)24)15-9-11-16(12-10-15)26-13(2)23/h4-12,19-20H,1H2,2-3H3 |
| InChIKey |
PQPWKEQOTKYYOE-UHFFFAOYSA-N |
| Molecular Weight |
397.445 g/mol |
| SMILES |
C1(C(C(N(C=2C(S1)=CC=CC2)C=C)=O)OC(=O)C)C=1C=CC(=CC1)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941344 |
