| SpectraBase Compound ID | FCa9ciDwe81 |
|---|---|
| InChI | InChI=1S/C18H23NO4/c1-5-18(6-2,16(20)22-12-13(3)4)17(21)23-15-9-7-14(11-19)8-10-15/h7-10,13H,5-6,12H2,1-4H3 |
| InChIKey | YDPZPDZPWONJBS-UHFFFAOYSA-N |
| Mol Weight | 317.39 g/mol |
| Molecular Formula | C18H23NO4 |
| Exact Mass | 317.162708 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 48rccJTQWAw |
|---|---|
| Name | Diethylmalonic acid, 4-cyanophenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 317.162708221 u |
| Formula | C18H23NO4 |
| InChI | InChI=1S/C18H23NO4/c1-5-18(6-2,16(20)22-12-13(3)4)17(21)23-15-9-7-14(11-19)8-10-15/h7-10,13H,5-6,12H2,1-4H3 |
| InChIKey | YDPZPDZPWONJBS-UHFFFAOYSA-N |
| Molecular Weight | 317.385 g/mol |
| SMILES | CCC(C(OCC(C)C)=O)(C(OC1=CC=C(C=C1)C#N)=O)CC |