| SpectraBase Spectrum ID |
AIDAIXxnHw6 |
| Name |
1,3-Propanediol, 2-(2,2-dimethoxyethyl)-, bis(4-nitrobenzoate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
462.127444906 u |
| Formula |
C21H22N2O10 |
| InChI |
InChI=1S/C21H22N2O10/c1-30-19(31-2)11-14(12-32-20(24)15-3-7-17(8-4-15)22(26)27)13-33-21(25)16-5-9-18(10-6-16)23(28)29/h3-10,14,19H,11-13H2,1-2H3 |
| InChIKey |
JXPLRCZDASFYMU-UHFFFAOYSA-N |
| Molecular Weight |
462.411 g/mol |
| SMILES |
C(=O)(C1=CC=C(N(=O)=O)C=C1)OCC(COC(=O)C1=CC=C(N(=O)=O)C=C1)CC(OC)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.857821 |
