| SpectraBase Compound ID | 1aUMjDKbrEZ |
|---|---|
| InChI | InChI=1S/C17H12N2/c1-12-16-5-3-2-4-15(16)10-17(19-12)14-8-6-13(11-18)7-9-14/h2-10H,1H3 |
| InChIKey | OIZYVEKDLYDRGG-UHFFFAOYSA-N |
| Mol Weight | 244.3 g/mol |
| Molecular Formula | C17H12N2 |
| Exact Mass | 244.100048 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CKB59PgAStq |
|---|---|
| Name | 4-(1-Methylisoquinolin-3-yl)benzonitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 244.100048394 u |
| Formula | C17H12N2 |
| InChI | InChI=1S/C17H12N2/c1-12-16-5-3-2-4-15(16)10-17(19-12)14-8-6-13(11-18)7-9-14/h2-10H,1H3 |
| InChIKey | OIZYVEKDLYDRGG-UHFFFAOYSA-N |
| Molecular Weight | 244.297 g/mol |
| SMILES | C=1C=C2C(=NC(C3=CC=C(C=C3)C#N)=CC2=CC1)C |