| SpectraBase Spectrum ID |
GwJNNSzzdzl |
| Name |
3-(5-Cyano-4-methoxycarbonylmethyl-4,5-dimethyl-2-thioxo-pyrrolidin-3-yl)-propionic acid, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.114378302 u |
| Formula |
C14H20N2O4S |
| InChI |
InChI=1S/C14H20N2O4S/c1-13(7-11(18)20-4)9(5-6-10(17)19-3)12(21)16-14(13,2)8-15/h9H,5-7H2,1-4H3,(H,16,21) |
| InChIKey |
WQCDVAIGFCGMJX-UHFFFAOYSA-N |
| Molecular Weight |
312.384 g/mol |
| SMILES |
C(#N)C1(C)NC(=S)C(C1(C)CC(=O)OC)CCC(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.97059 |
