| SpectraBase Compound ID | KjEsXOuwGap |
|---|---|
| InChI | InChI=1S/C11H8N2O/c1-8-2-4-9(5-3-8)11(14)10(6-12)7-13/h2-5,10H,1H3 |
| InChIKey | BFGUXCOLDRHVOR-UHFFFAOYSA-N |
| Mol Weight | 184.2 g/mol |
| Molecular Formula | C11H8N2O |
| Exact Mass | 184.063663 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 9fng8miJAH8 |
|---|---|
| Name | 4-Methylbenzoylmalononitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 184.063662885 u |
| Formula | C11H8N2O |
| InChI | InChI=1S/C11H8N2O/c1-8-2-4-9(5-3-8)11(14)10(6-12)7-13/h2-5,10H,1H3 |
| InChIKey | BFGUXCOLDRHVOR-UHFFFAOYSA-N |
| Molecular Weight | 184.198 g/mol |
| SMILES | C(C(C#N)C(C=1C=CC(=CC1)C)=O)#N |