| SpectraBase Spectrum ID |
AQEsOC8dD0Y |
| Name |
2-Chloroethyl (5-[(2,4-dinitrophenyl)sulfanyl]-3-cyclohexen-1-yl)acetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.049585143 u |
| Formula |
C16H17ClN2O6S |
| InChI |
InChI=1S/C16H17ClN2O6S/c17-6-7-25-16(20)9-11-2-1-3-13(8-11)26-15-5-4-12(18(21)22)10-14(15)19(23)24/h1,3-5,10-11,13H,2,6-9H2 |
| InChIKey |
DSEJDHUMLXOCAV-UHFFFAOYSA-N |
| Molecular Weight |
400.833 g/mol |
| SMILES |
C1=CC(=C(C=C1N(=O)=O)N(=O)=O)SC1CC(CC=C1)CC(=O)OCCCl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.891159 |
![2-Chloroethyl (5-[(2,4-dinitrophenyl)sulfanyl]-3-cyclohexen-1-yl)acetate](/api/spectrum/AQEsOC8dD0Y/structure.png?h=300&w=458 "2-Chloroethyl (5-[(2,4-dinitrophenyl)sulfanyl]-3-cyclohexen-1-yl)acetate")
