![Benzoic acid, 4-[(E)-3-(4-iodophenyl)-3-oxo-1-propenyl]-, methyl ester](/api/spectrum/1nwSZeWJrtJ/structure.png?h=300&w=458 "Benzoic acid, 4-[(E)-3-(4-iodophenyl)-3-oxo-1-propenyl]-, methyl ester")
| SpectraBase Compound ID | 4l72FlrD7bg |
|---|---|
| InChI | InChI=1S/C17H13IO3/c1-21-17(20)14-5-2-12(3-6-14)4-11-16(19)13-7-9-15(18)10-8-13/h2-11H,1H3/b11-4+ |
| InChIKey | ODSKJZQKKLRPNR-NYYWCZLTSA-N |
| Mol Weight | 392.19 g/mol |
| Molecular Formula | C17H13IO3 |
| Exact Mass | 391.990939 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1nwSZeWJrtJ |
|---|---|
| Name | Benzoic acid, 4-[(E)-3-(4-iodophenyl)-3-oxo-1-propenyl]-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 391.990939276 u |
| Formula | C17H13IO3 |
| InChI | InChI=1S/C17H13IO3/c1-21-17(20)14-5-2-12(3-6-14)4-11-16(19)13-7-9-15(18)10-8-13/h2-11H,1H3/b11-4+ |
| InChIKey | ODSKJZQKKLRPNR-NYYWCZLTSA-N |
| Molecular Weight | 392.192 g/mol |
| SMILES | C1(=CC=C(C=C1)I)C(\C=C\C1=CC=C(C=C1)C(=O)OC)=O |