| SpectraBase Spectrum ID |
B6wDBz8xSt2 |
| Name |
p-Isopropoxythiobenzoic acid, S-[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 |
331.137277953 u |
| Formula |
C16H26ClNO2S |
| InChI |
InChI=1S/C16H25NO2S.ClH/c1-5-17(6-2)11-12-20-16(18)14-7-9-15(10-8-14)19-13(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H |
| InChIKey |
WDSNJBJIGBYMEL-UHFFFAOYSA-N |
| Molecular Weight |
331.902 g/mol |
| SMILES |
Cl.C=1C(=CC=C(C1)OC(C)C)C(SCCN(CC)CC)=O |
| Spectrum/Structure Validation Score (Raman) |
0.708675 |
![p-isopropoxythiobenzoic acid, S-[2-(diethylamino)ethyl]ester, hydrochloride](/api/spectrum/B6wDBz8xSt2/structure.png?h=300&w=458 "p-isopropoxythiobenzoic acid, S-[2-(diethylamino)ethyl]ester, hydrochloride")
