| SpectraBase Compound ID | 2Kg3ijuJ7YB |
|---|---|
| InChI | InChI=1S/C21H21NO4/c1-2-3-4-5-14-25-20(23)17-8-10-18(11-9-17)21(24)26-19-12-6-16(15-22)7-13-19/h6-13H,2-5,14H2,1H3 |
| InChIKey | NTNHCRHDCSCLSM-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 | FB5hwdHl6Zc |
|---|---|
| Name | Terephthalic 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/c1-2-3-4-5-14-25-20(23)17-8-10-18(11-9-17)21(24)26-19-12-6-16(15-22)7-13-19/h6-13H,2-5,14H2,1H3 |
| InChIKey | NTNHCRHDCSCLSM-UHFFFAOYSA-N |
| Molecular Weight | 351.402 g/mol |
| SMILES | C1=C(C=CC(=C1)C(OC1=CC=C(C=C1)C#N)=O)C(OCCCCCC)=O |