| SpectraBase Spectrum ID |
89RL04vwaFW |
| Name |
3-Phenylthioalanine-dl S-(2-aminoethyl) ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.098334316 u |
| Formula |
C11H16N2OS |
| InChI |
InChI=1S/C11H16N2OS/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12-13H2 |
| InChIKey |
ZFKPKRLPINGGCK-UHFFFAOYSA-N |
| Molecular Weight |
224.322 g/mol |
| SMILES |
C1(=CC=CC=C1)CC(C(=O)SCCN)N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940762 |
