| SpectraBase Compound ID | HDLGKOtkMcD |
|---|---|
| InChI | InChI=1S/C19H17NO4/c1-2-3-11-23-18(21)15-5-4-6-16(12-15)19(22)24-17-9-7-14(13-20)8-10-17/h4-10,12H,2-3,11H2,1H3 |
| InChIKey | OHJNZUXQDKMZJI-UHFFFAOYSA-N |
| Mol Weight | 323.35 g/mol |
| Molecular Formula | C19H17NO4 |
| Exact Mass | 323.115758 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 125o6vmK8hX |
|---|---|
| Name | Isophthalic acid, butyl 4-cyanophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.115758027 u |
| Formula | C19H17NO4 |
| InChI | InChI=1S/C19H17NO4/c1-2-3-11-23-18(21)15-5-4-6-16(12-15)19(22)24-17-9-7-14(13-20)8-10-17/h4-10,12H,2-3,11H2,1H3 |
| InChIKey | OHJNZUXQDKMZJI-UHFFFAOYSA-N |
| Molecular Weight | 323.348 g/mol |
| SMILES | C1=C(C=CC(=C1)OC(C1=CC(=CC=C1)C(OCCCC)=O)=O)C#N |