SpectraBase Spectrum ID |
CSBWOc02bXr |
Name |
4-Mercaptobenzoic acid, S-(N-propyloxycarbonyl)-, N-propyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
282.092580230 u |
Formula |
C14H18O4S |
InChI |
InChI=1S/C14H18O4S/c1-3-9-17-13(15)11-5-7-12(8-6-11)19-14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3 |
InChIKey |
LMASEMMDXXTSKM-UHFFFAOYSA-N |
SMILES |
C1=CC(=CC=C1C(=O)OCCC)SC(OCCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.845826 |