| SpectraBase Compound ID | E0c5JoGauDF |
|---|---|
| InChI | InChI=1S/C13H11ClN2O/c1-9(17)6-12(10(7-15)8-16)11-4-2-3-5-13(11)14/h2-5,10,12H,6H2,1H3 |
| InChIKey | RMXGOCQOQLNDBD-UHFFFAOYSA-N |
| Mol Weight | 246.7 g/mol |
| Molecular Formula | C13H11ClN2O |
| Exact Mass | 246.055991 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1qChP73MtCl |
|---|---|
| Name | Propanedinitrile, 1-(2-chlorophenyl)-3-oxobutyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 246.055990681 u |
| Formula | C13H11ClN2O |
| InChI | InChI=1S/C13H11ClN2O/c1-9(17)6-12(10(7-15)8-16)11-4-2-3-5-13(11)14/h2-5,10,12H,6H2,1H3 |
| InChIKey | RMXGOCQOQLNDBD-UHFFFAOYSA-N |
| Molecular Weight | 246.697 g/mol |
| SMILES | C(C(CC(C)=O)C1=CC=CC=C1Cl)(C#N)C#N |