| SpectraBase Spectrum ID |
JKGnydGkyEP |
| Name |
2-[(4-Nitrophenyl)sulfanyl]-5-oxo-4-oxatricyclo[4.2.1.0(3,7)]nonane-9-carboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
335.046358311 u |
| Formula |
C15H13NO6S |
| InChI |
InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) |
| InChIKey |
IAZPUYOEEIBQDC-UHFFFAOYSA-N |
| Molecular Weight |
335.330 g/mol |
| SMILES |
C12C3C(C(C(C2C(=O)O3)C(O)=O)C1)SC1=CC=C(C=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.889723 |
![2-[(4-Nitrophenyl)sulfanyl]-5-oxo-4-oxatricyclo[4.2.1.0(3,7)]nonane-9-carboxylic acid](/api/spectrum/JKGnydGkyEP/structure.png?h=300&w=458 "2-[(4-Nitrophenyl)sulfanyl]-5-oxo-4-oxatricyclo[4.2.1.0(3,7)]nonane-9-carboxylic acid")
