| SpectraBase Compound ID | 7FzA1PoDhO6 |
|---|---|
| InChI | InChI=1S/C20H19NO4/c1-2-3-4-12-24-19(22)16-6-5-7-17(13-16)20(23)25-18-10-8-15(14-21)9-11-18/h5-11,13H,2-4,12H2,1H3 |
| InChIKey | NLOHWJYPAGLFHN-UHFFFAOYSA-N |
| Mol Weight | 337.38 g/mol |
| Molecular Formula | C20H19NO4 |
| Exact Mass | 337.131408 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4OprUC2bMzN |
|---|---|
| Name | Isophthalic acid, 4-cyanophenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 337.131408092 u |
| Formula | C20H19NO4 |
| InChI | InChI=1S/C20H19NO4/c1-2-3-4-12-24-19(22)16-6-5-7-17(13-16)20(23)25-18-10-8-15(14-21)9-11-18/h5-11,13H,2-4,12H2,1H3 |
| InChIKey | NLOHWJYPAGLFHN-UHFFFAOYSA-N |
| Molecular Weight | 337.375 g/mol |
| SMILES | C1(=CC=C(C=C1)OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)C#N |