SpectraBase Spectrum ID |
KFidTRNXTXj |
Name |
Methyl 2-benzamido-3-[methylthio]butyrate |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
267.092914582 u |
Formula |
C13H17NO3S |
InChI |
InChI=1S/C13H17NO3S/c1-9(18-3)11(13(16)17-2)14-12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15) |
InChIKey |
DFARIQUIVJZNCK-UHFFFAOYSA-N |
Molecular Weight |
267.343 g/mol |
SMILES |
C(SC)(C(NC(C1=CC=CC=C1)=O)C(=O)OC)C |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877069 |