| SpectraBase Spectrum ID |
EFNeMXhaveZ |
| Name |
Phenoxymethylpenillic acid, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
378.124942985 u |
| Formula |
C18H22N2O5S |
| InChI |
InChI=1S/C18H22N2O5S/c1-18(2)14(17(22)24-4)20-12(10-25-11-8-6-5-7-9-11)19-13(15(20)26-18)16(21)23-3/h5-9,13-15H,10H2,1-4H3 |
| InChIKey |
OVBIOHHJELCSGL-UHFFFAOYSA-N |
| Molecular Weight |
378.443 g/mol |
| SMILES |
C1=CC=CC=C1OCC=1N2C(C(OC)=O)C(C)(C)SC2C(N1)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.848686 |
