| SpectraBase Compound ID | 96xv3MH5vNv |
|---|---|
| InChI | InChI=1S/C12H11BrF5NO/c1-7(6-8-2-4-9(13)5-3-8)19-10(20)11(14,15)12(16,17)18/h2-5,7H,6H2,1H3,(H,19,20) |
| InChIKey | HRORDNKAOCCVNP-UHFFFAOYSA-N |
| Mol Weight | 360.12 g/mol |
| Molecular Formula | C12H11BrF5NO |
| Exact Mass | 358.994418 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DJbi8PGZgIe |
|---|---|
| Name | 4-Bromoamphetamine, pfp |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.994417792 u |
| Formula | C12H11BrF5NO |
| InChI | InChI=1S/C12H11BrF5NO/c1-7(6-8-2-4-9(13)5-3-8)19-10(20)11(14,15)12(16,17)18/h2-5,7H,6H2,1H3,(H,19,20) |
| InChIKey | HRORDNKAOCCVNP-UHFFFAOYSA-N |
| Molecular Weight | 360.122 g/mol |
| SMILES | C(C(C)NC(C(F)(F)C(F)(F)F)=O)C1=CC=C(C=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879435 |