| SpectraBase Compound ID | 3DmPmrrUsHV |
|---|---|
| InChI | InChI=1S/C12H15NO/c1-3-4-11(9-13)10-5-7-12(14-2)8-6-10/h5-8,11H,3-4H2,1-2H3 |
| InChIKey | QYEXJHNAPHRQOD-UHFFFAOYSA-N |
| Mol Weight | 189.26 g/mol |
| Molecular Formula | C12H15NO |
| Exact Mass | 189.115364 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6oieUClEYN4 |
|---|---|
| Name | 2-(4-Methoxyphenyl)pentanenitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 189.115364106 u |
| Formula | C12H15NO |
| InChI | InChI=1S/C12H15NO/c1-3-4-11(9-13)10-5-7-12(14-2)8-6-10/h5-8,11H,3-4H2,1-2H3 |
| InChIKey | QYEXJHNAPHRQOD-UHFFFAOYSA-N |
| Molecular Weight | 189.258 g/mol |
| SMILES | C=1C(=CC=C(C(CCC)C#N)C1)OC |