| SpectraBase Spectrum ID |
HNtfyrqdrjX |
| Name |
1,3-Dithiane-2-carboxylic acid, 2-[6-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,3-benzodioxol-5-yl]-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
409.101765188 u |
| Formula |
C19H23NO5S2 |
| InChI |
InChI=1S/C19H23NO5S2/c1-23-18(22)19(26-8-3-9-27-19)14-11-16-15(24-12-25-16)10-13(14)5-7-20-6-2-4-17(20)21/h10-11H,2-9,12H2,1H3 |
| InChIKey |
YSABYDWRZZRPBZ-UHFFFAOYSA-N |
| Molecular Weight |
409.515 g/mol |
| SMILES |
C1(C2=C(C=C3C(=C2)OCO3)CCN2C(=O)CCC2)(C(=O)OC)SCCCS1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.920587 |
![1,3-Dithiane-2-carboxylic acid, 2-[6-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,3-benzodioxol-5-yl]-, methyl ester](/api/spectrum/HNtfyrqdrjX/structure.png?h=300&w=458 "1,3-Dithiane-2-carboxylic acid, 2-[6-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,3-benzodioxol-5-yl]-, methyl ester")
