| SpectraBase Spectrum ID |
G6XTvG8bTQQ |
| Name |
Glutaric acid, 2,4,6-trichlorophenyl 3-nitrobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.988670269 u |
| Formula |
C18H14Cl3NO6 |
| InChI |
InChI=1S/C18H14Cl3NO6/c19-12-8-14(20)18(15(21)9-12)28-17(24)6-2-5-16(23)27-10-11-3-1-4-13(7-11)22(25)26/h1,3-4,7-9H,2,5-6,10H2 |
| InChIKey |
XGDIQGXFASPMQQ-UHFFFAOYSA-N |
| Molecular Weight |
446.670 g/mol |
| SMILES |
C(CCC(OC1=C(C=C(C=C1Cl)Cl)Cl)=O)C(OCC=1C=CC=C(N(=O)=O)C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.87741 |
