| SpectraBase Compound ID | 7Wjawsjq04u |
|---|---|
| InChI | InChI=1S/C21H21NO4/c1-2-3-4-5-13-25-20(23)17-7-6-8-18(14-17)21(24)26-19-11-9-16(15-22)10-12-19/h6-12,14H,2-5,13H2,1H3 |
| InChIKey | JTBHLZKQPIPDTK-UHFFFAOYSA-N |
| Mol Weight | 351.4 g/mol |
| Molecular Formula | C21H21NO4 |
| Exact Mass | 351.147058 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BEG6r9P8E4Z |
|---|---|
| Name | Isophthalic acid, 4-cyanophenyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 351.147058156 u |
| Formula | C21H21NO4 |
| InChI | InChI=1S/C21H21NO4/c1-2-3-4-5-13-25-20(23)17-7-6-8-18(14-17)21(24)26-19-11-9-16(15-22)10-12-19/h6-12,14H,2-5,13H2,1H3 |
| InChIKey | JTBHLZKQPIPDTK-UHFFFAOYSA-N |
| Molecular Weight | 351.402 g/mol |
| SMILES | C1(=CC=C(C=C1)OC(C1=CC(=CC=C1)C(OCCCCCC)=O)=O)C#N |