| SpectraBase Compound ID | EXBMZxGLHZl |
|---|---|
| InChI | InChI=1S/C11H13NO4/c1-16-11(13)4-2-3-9-5-7-10(8-6-9)12(14)15/h5-8H,2-4H2,1H3 |
| InChIKey | IIDUVWAKHMUVPN-UHFFFAOYSA-N |
| Mol Weight | 223.23 g/mol |
| Molecular Formula | C11H13NO4 |
| Exact Mass | 223.084458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7zQexffqJDe |
|---|---|
| Name | Benzenebutanoic acid, 4-nitro-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 223.084457899 u |
| Formula | C11H13NO4 |
| InChI | InChI=1S/C11H13NO4/c1-16-11(13)4-2-3-9-5-7-10(8-6-9)12(14)15/h5-8H,2-4H2,1H3 |
| InChIKey | IIDUVWAKHMUVPN-UHFFFAOYSA-N |
| Molecular Weight | 223.228 g/mol |
| SMILES | C1(N(=O)=O)=CC=C(C=C1)CCCC(OC)=O |