| SpectraBase Compound ID | Jz3Qa2I1Tyr |
|---|---|
| InChI | InChI=1S/C18H23NO4/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-15-10-8-14(13-19)9-11-15/h8-11H,4-7,12H2,1-3H3 |
| InChIKey | CVHYLMZODDJIBO-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 | 4e9dYGO8i6p |
|---|---|
| Name | Diethylmalonic acid, butyl 4-cyanophenyl 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/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-15-10-8-14(13-19)9-11-15/h8-11H,4-7,12H2,1-3H3 |
| InChIKey | CVHYLMZODDJIBO-UHFFFAOYSA-N |
| Molecular Weight | 317.385 g/mol |
| SMILES | CCC(C(OCCCC)=O)(C(OC1=CC=C(C=C1)C#N)=O)CC |