| SpectraBase Compound ID | 13QQQqEZhXP |
|---|---|
| InChI | InChI=1S/C9H13IO2/c1-8(5-3-4-6-10)7-9(11)12-2/h4,6-7H,3,5H2,1-2H3/b6-4+,8-7+ |
| InChIKey | GVOHIHFEUGRAAC-GFGVWQOPSA-N |
| Mol Weight | 280.11 g/mol |
| Molecular Formula | C9H13IO2 |
| Exact Mass | 279.996025 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ev5c00EQ7Ho |
|---|---|
| Name | (2E,6E)-7-Iodo-3-methyl-hepta-2,6-dienoic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 279.996024657 u |
| Formula | C9H13IO2 |
| InChI | InChI=1S/C9H13IO2/c1-8(5-3-4-6-10)7-9(11)12-2/h4,6-7H,3,5H2,1-2H3/b6-4+,8-7+ |
| InChIKey | GVOHIHFEUGRAAC-GFGVWQOPSA-N |
| Molecular Weight | 280.105 g/mol |
| SMILES | C(\C=C\(CC\C=C\I)C)(=O)OC |