![Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]-](/api/spectrum/TBUz62QJQr/structure.png?h=300&w=458 "Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]-")
| SpectraBase Compound ID | BmS9t4xMUEr |
|---|---|
| InChI | InChI=1S/C17H11NO3/c18-10-13-3-1-12(2-4-13)5-7-15(19)14-6-8-16-17(9-14)21-11-20-16/h1-9H,11H2/b7-5+ |
| InChIKey | ZQEJYTZMWPPNAW-FNORWQNLSA-N |
| Mol Weight | 277.28 g/mol |
| Molecular Formula | C17H11NO3 |
| Exact Mass | 277.073893 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | TBUz62QJQr |
|---|---|
| Name | Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 277.073893215 u |
| Formula | C17H11NO3 |
| InChI | InChI=1S/C17H11NO3/c18-10-13-3-1-12(2-4-13)5-7-15(19)14-6-8-16-17(9-14)21-11-20-16/h1-9H,11H2/b7-5+ |
| InChIKey | ZQEJYTZMWPPNAW-FNORWQNLSA-N |
| SMILES | C1=C(\C=C\C(C=2C=C3OCOC3=CC2)=O)C=CC(C#N)=C1 |