| SpectraBase Compound ID | 8ML7PaCvv3w |
|---|---|
| InChI | InChI=1S/C21H21Br2NS/c1-16(10-19-8-9-25-15-19)24(13-17-4-2-6-20(22)11-17)14-18-5-3-7-21(23)12-18/h2-9,11-12,15-16H,10,13-14H2,1H3 |
| InChIKey | LYRDPYJMJMXJGZ-UHFFFAOYSA-N |
| Mol Weight | 479.27 g/mol |
| Molecular Formula | C21H21Br2NS |
| Exact Mass | 476.976147 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8cVbIK5WwKD |
|---|---|
| Name | 3-Thap N,N-bis(3-bromobenzyl) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 476.976146854 u |
| Formula | C21H21Br2NS |
| InChI | InChI=1S/C21H21Br2NS/c1-16(10-19-8-9-25-15-19)24(13-17-4-2-6-20(22)11-17)14-18-5-3-7-21(23)12-18/h2-9,11-12,15-16H,10,13-14H2,1H3 |
| InChIKey | LYRDPYJMJMXJGZ-UHFFFAOYSA-N |
| Molecular Weight | 479.274 g/mol |
| SMILES | C(N(CC=1C=C(C=CC1)Br)CC1=CC(=CC=C1)Br)(CC1=CSC=C1)C |