| SpectraBase Compound ID | 8iykzj99HCG |
|---|---|
| InChI | InChI=1S/C7H3I3O2.C2H7N/c8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-2/h1-2H,(H,11,12);3H,1-2H3 |
| InChIKey | ZHPOHJJDIBVQHS-UHFFFAOYSA-N |
| Mol Weight | 544.9 g/mol |
| Molecular Formula | C9H10I3NO2 |
| Exact Mass | 544.784564 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K9CEdY2XDw9 |
|---|---|
| Name | Regim-8 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 544.784563564 u |
| Formula | C9H10I3NO2 |
| InChI | InChI=1S/C7H3I3O2.C2H7N/c8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-2/h1-2H,(H,11,12);3H,1-2H3 |
| InChIKey | ZHPOHJJDIBVQHS-UHFFFAOYSA-N |
| Molecular Weight | 544.897 g/mol |
| Nominal Mass | 545 u |
| SMILES | CNC.C=1(C(=C(C=C(C1)I)I)I)C(=O)O |