| SpectraBase Compound ID | BdD6suwoiIs |
|---|---|
| InChI | InChI=1S/C9H9NO4/c1-14-9(11)8-4-2-7(3-5-8)6-10(12)13/h2-5H,6H2,1H3 |
| InChIKey | CMQVUFLONNTQEY-UHFFFAOYSA-N |
| Mol Weight | 195.17 g/mol |
| Molecular Formula | C9H9NO4 |
| Exact Mass | 195.053158 g/mol |
Vapor Phase (Gas) Infrared Spectrum
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | KJTHuCgUNCK |
|---|---|
| Name | Benzoic acid, 4-(nitromethyl)-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 195.053157770 u |
| Formula | C9H9NO4 |
| InChI | InChI=1S/C9H9NO4/c1-14-9(11)8-4-2-7(3-5-8)6-10(12)13/h2-5H,6H2,1H3 |
| InChIKey | CMQVUFLONNTQEY-UHFFFAOYSA-N |
| Molecular Weight | 195.174 g/mol |
| SMILES | C(N(=O)=O)C1=CC=C(C=C1)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.952359 |