![4-[(1S)-7-bromanyl-1-oxidanyl-heptyl]benzenecarbonitrile](/api/spectrum/3PlJYLwd2ce/structure.png?h=300&w=458 "4-[(1S)-7-bromanyl-1-oxidanyl-heptyl]benzenecarbonitrile")
| SpectraBase Compound ID | 8CzwNgqdkuE |
|---|---|
| InChI | InChI=1S/C14H18BrNO/c15-10-4-2-1-3-5-14(17)13-8-6-12(11-16)7-9-13/h6-9,14,17H,1-5,10H2/t14-/m0/s1 |
| InChIKey | BXPUKMRSHUEUGF-AWEZNQCLSA-N |
| Mol Weight | 296.21 g/mol |
| Molecular Formula | C14H18BrNO |
| Exact Mass | 295.057177 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3PlJYLwd2ce |
|---|---|
| Name | 4-[(1S)-7-Bromanyl-1-oxidanyl-heptyl]benzenecarbonitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 295.057177203 u |
| Formula | C14H18BrNO |
| InChI | InChI=1S/C14H18BrNO/c15-10-4-2-1-3-5-14(17)13-8-6-12(11-16)7-9-13/h6-9,14,17H,1-5,10H2/t14-/m0/s1 |
| InChIKey | BXPUKMRSHUEUGF-AWEZNQCLSA-N |
| SMILES | C(#N)C1=CC=C(C=C1)[C@@](O)(CCCCCCBr)[H] |