| SpectraBase Compound ID | 9Rr6yHgiGdz |
|---|---|
| InChI | InChI=1S/C19H17NO4/c1-13(2)12-23-18(21)15-4-3-5-16(10-15)19(22)24-17-8-6-14(11-20)7-9-17/h3-10,13H,12H2,1-2H3 |
| InChIKey | XCGVXXUUHUSSIB-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 | AetRJo4vrys |
|---|---|
| Name | Isophthalic acid, 4-cyanophenyl isobutyl 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/c1-13(2)12-23-18(21)15-4-3-5-16(10-15)19(22)24-17-8-6-14(11-20)7-9-17/h3-10,13H,12H2,1-2H3 |
| InChIKey | XCGVXXUUHUSSIB-UHFFFAOYSA-N |
| Molecular Weight | 323.348 g/mol |
| SMILES | C1=C(C=CC(=C1)C#N)OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O |