| SpectraBase Spectrum ID |
6MD6uGLgcsF |
| Name |
Diethylmalonic acid, 2-nitrophenyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
323.136887394 u |
| Formula |
C16H21NO6 |
| InChI |
InChI=1S/C16H21NO6/c1-4-11-22-14(18)16(5-2,6-3)15(19)23-13-10-8-7-9-12(13)17(20)21/h7-10H,4-6,11H2,1-3H3 |
| InChIKey |
KWNVEKCDHWPJGB-UHFFFAOYSA-N |
| Molecular Weight |
323.345 g/mol |
| SMILES |
CCC(C(OCCC)=O)(C(OC1=CC=CC=C1N(=O)=O)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.838163 |
