| SpectraBase Spectrum ID |
81ikPBLPWgA |
| Name |
4-(3-Keto-3-methoxy-propoxy)-5-methoxy-2-nitro-benzoic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
299.064116375 u |
| Formula |
C12H13NO8 |
| InChI |
InChI=1S/C12H13NO8/c1-19-9-5-7(12(15)16)8(13(17)18)6-10(9)21-4-3-11(14)20-2/h5-6H,3-4H2,1-2H3,(H,15,16) |
| InChIKey |
USVSMKMFZHEITH-UHFFFAOYSA-N |
| SMILES |
C(CCOC=1C(=CC(=C(C1)N(=O)=O)C(=O)O)OC)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.910465 |
