| SpectraBase Spectrum ID |
bJ2LrRAg3o |
| Name |
alpha-Cyano-9-thioxantheneacetic acid, 2-(diethylamino)ethyl ester, hydrochloride |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
416.132526925 u |
| Formula |
C22H25ClN2O2S |
| InChI |
InChI=1S/C22H24N2O2S.ClH/c1-3-24(4-2)13-14-26-22(25)18(15-23)21-16-9-5-7-11-19(16)27-20-12-8-6-10-17(20)21;/h5-12,18,21H,3-4,13-14H2,1-2H3;1H |
| InChIKey |
PDFQCHOPFMIARJ-UHFFFAOYSA-N |
| Molecular Weight |
416.967 g/mol |
| SMILES |
Cl.C=12C=CC=CC1SC=1C=CC=CC1C2C(C(OCCN(CC)CC)=O)C#N |
| Spectrum/Structure Validation Score (Raman) |
0.734042 |
