| SpectraBase Compound ID | 2A0NzUjcN0n |
|---|---|
| InChI | InChI=1S/C13H13NO3/c1-17-13(16)11(8-5-9-14)12(15)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3 |
| InChIKey | VTXRAWUIISVKCY-UHFFFAOYSA-N |
| Mol Weight | 231.25 g/mol |
| Molecular Formula | C13H13NO3 |
| Exact Mass | 231.089543 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HdjhgNtwVDE |
|---|---|
| Name | Methyl 2-benzoyl-4-cyanobutanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 231.089543280 u |
| Formula | C13H13NO3 |
| InChI | InChI=1S/C13H13NO3/c1-17-13(16)11(8-5-9-14)12(15)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3 |
| InChIKey | VTXRAWUIISVKCY-UHFFFAOYSA-N |
| Molecular Weight | 231.251 g/mol |
| SMILES | C1=CC(=CC=C1)C(C(C(OC)=O)CCC#N)=O |