| SpectraBase Compound ID | Lcm6A03CtEM |
|---|---|
| InChI | InChI=1S/C21H18N2O4/c1-3-21(4-2,19(24)26-17-9-5-15(13-22)6-10-17)20(25)27-18-11-7-16(14-23)8-12-18/h5-12H,3-4H2,1-2H3 |
| InChIKey | BDBABQHKCDQJKI-UHFFFAOYSA-N |
| Mol Weight | 362.39 g/mol |
| Molecular Formula | C21H18N2O4 |
| Exact Mass | 362.126657 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EIFIqBQhxgt |
|---|---|
| Name | Diethylmalonic acid, di(4-cyanophenyl) ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.126657064 u |
| Formula | C21H18N2O4 |
| InChI | InChI=1S/C21H18N2O4/c1-3-21(4-2,19(24)26-17-9-5-15(13-22)6-10-17)20(25)27-18-11-7-16(14-23)8-12-18/h5-12H,3-4H2,1-2H3 |
| InChIKey | BDBABQHKCDQJKI-UHFFFAOYSA-N |
| Molecular Weight | 362.385 g/mol |
| SMILES | CCC(C(OC1=CC=C(C#N)C=C1)=O)(C(OC1=CC=C(C=C1)C#N)=O)CC |