| SpectraBase Compound ID | BSnFgoAnp0U |
|---|---|
| InChI | InChI=1S/C12H13NO3/c1-16-11-4-2-9(3-5-11)10(6-7-13)8-12(14)15/h2-5,10H,6,8H2,1H3,(H,14,15)/t10-/m0/s1 |
| InChIKey | QHRMNVHTIOYVEN-JTQLQIEISA-N |
| Mol Weight | 219.24 g/mol |
| Molecular Formula | C12H13NO3 |
| Exact Mass | 219.089543 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6gvKQCGhSpV |
|---|---|
| Name | (3S)-4-Cyano-3-(4-methoxyphenyl)butanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.089543280 u |
| Formula | C12H13NO3 |
| InChI | InChI=1S/C12H13NO3/c1-16-11-4-2-9(3-5-11)10(6-7-13)8-12(14)15/h2-5,10H,6,8H2,1H3,(H,14,15)/t10-/m0/s1 |
| InChIKey | QHRMNVHTIOYVEN-JTQLQIEISA-N |
| Molecular Weight | 219.240 g/mol |
| SMILES | C(#N)C[C@@](CC(=O)O)(C=1C=CC(=CC1)OC)[H] |