| SpectraBase Spectrum ID |
BjtKrO2TPRZ |
| Name |
1,3-Dithiane-2-carboxylic acid, 2-[6-[2-[(4-methoxy-1,4-dioxobutyl)amino]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 |
455.107244490 u |
| Formula |
C20H25NO7S2 |
| InChI |
InChI=1S/C20H25NO7S2/c1-25-18(23)5-4-17(22)21-7-6-13-10-15-16(28-12-27-15)11-14(13)20(19(24)26-2)29-8-3-9-30-20/h10-11H,3-9,12H2,1-2H3,(H,21,22) |
| InChIKey |
KPLCROXEKQTZRB-UHFFFAOYSA-N |
| Molecular Weight |
455.540 g/mol |
| SMILES |
C1(C=2C=C3OCOC3=CC2CCNC(=O)CCC(=O)OC)(C(=O)OC)SCCCS1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929967 |
![1,3-Dithiane-2-carboxylic acid, 2-[6-[2-[(4-methoxy-1,4-dioxobutyl)amino]ethyl]-1,3-benzodioxol-5-yl]-, methyl ester](/api/spectrum/BjtKrO2TPRZ/structure.png?h=300&w=458 "1,3-Dithiane-2-carboxylic acid, 2-[6-[2-[(4-methoxy-1,4-dioxobutyl)amino]ethyl]-1,3-benzodioxol-5-yl]-, methyl ester")
