| SpectraBase Spectrum ID |
CjvZIvVdvcQ |
| Name |
3C-fe N-(4-Bromobenzyl) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
425.100184829 u |
| Formula |
C20H25BrFNO3 |
| InChI |
InChI=1S/C20H25BrFNO3/c1-14(23-13-15-4-6-17(21)7-5-15)10-16-11-18(24-2)20(26-9-8-22)19(12-16)25-3/h4-7,11-12,14,23H,8-10,13H2,1-3H3 |
| InChIKey |
BDSBDIIYWXWFFL-UHFFFAOYSA-N |
| Molecular Weight |
426.326 g/mol |
| SMILES |
C1(=C(C=C(C=C1OC)CC(NCC=1C=CC(=CC1)Br)C)OC)OCCF |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927454 |
