![1-{4-[(4-iodophenoxy)methyl]benzoyl}hexahydro-1H-azepine](/api/spectrum/Hw3X5Ud0YmE/structure.png?h=300&w=458 "1-{4-[(4-iodophenoxy)methyl]benzoyl}hexahydro-1H-azepine")
| SpectraBase Compound ID | 9nnmRetlCa1 |
|---|---|
| InChI | InChI=1S/C20H22INO2/c21-18-9-11-19(12-10-18)24-15-16-5-7-17(8-6-16)20(23)22-13-3-1-2-4-14-22/h5-12H,1-4,13-15H2 |
| InChIKey | TZTIXYYCXMGBOP-UHFFFAOYSA-N |
| Mol Weight | 435.31 g/mol |
| Molecular Formula | C20H22INO2 |
| Exact Mass | 435.069524 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | Hw3X5Ud0YmE |
|---|---|
| Name | 1-{4-[(4-Iodophenoxy)methyl]benzoyl}hexahydro-1H-azepine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 435.069523950 u |
| Formula | C20H22INO2 |
| InChI | InChI=1S/C20H22INO2/c21-18-9-11-19(12-10-18)24-15-16-5-7-17(8-6-16)20(23)22-13-3-1-2-4-14-22/h5-12H,1-4,13-15H2 |
| InChIKey | TZTIXYYCXMGBOP-UHFFFAOYSA-N |
| Molecular Weight | 435.305 g/mol |
| SMILES | C(N1CCCCCC1)(C=1C=CC(=CC1)COC=1C=CC(I)=CC1)=O |