| SpectraBase Compound ID | Hvn4jon6HQ2 |
|---|---|
| InChI | InChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3 |
| InChIKey | OQECQIDEZLGVDR-UHFFFAOYSA-N |
| Mol Weight | 223.23 g/mol |
| Molecular Formula | C11H13NO4 |
| Exact Mass | 223.084458 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6QPYcGyLvbY |
|---|---|
| Name | 4-Nitrobenzoic acid, 2-butyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 223.084457899 u |
| Formula | C11H13NO4 |
| InChI | InChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3 |
| InChIKey | OQECQIDEZLGVDR-UHFFFAOYSA-N |
| Molecular Weight | 223.228 g/mol |
| SMILES | C1=CC(C(OC(C)CC)=O)=CC=C1N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.918645 |