| SpectraBase Spectrum ID |
FaRAgMV6kLB |
| Name |
2-(3,4-Dimethoxyphenyl)-4,5-diketo-1-[3-(phenylthio)propyl]-2-pyrroline-3-carboxylic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
441.124608633 u |
| Formula |
C23H23NO6S |
| InChI |
InChI=1S/C23H23NO6S/c1-28-17-11-10-15(14-18(17)29-2)20-19(23(27)30-3)21(25)22(26)24(20)12-7-13-31-16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3 |
| InChIKey |
UHORFJMLPVQHAZ-UHFFFAOYSA-N |
| Molecular Weight |
441.498 g/mol |
| SMILES |
C1(=C(N(CCCSC2=CC=CC=C2)C(C1=O)=O)C=1C=C(OC)C(=CC1)OC)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.97901 |
![2-(3,4-Dimethoxyphenyl)-4,5-diketo-1-[3-(phenylthio)propyl]-2-pyrroline-3-carboxylic acid methyl ester](/api/spectrum/FaRAgMV6kLB/structure.png?h=300&w=458 "2-(3,4-Dimethoxyphenyl)-4,5-diketo-1-[3-(phenylthio)propyl]-2-pyrroline-3-carboxylic acid methyl ester")
