| SpectraBase Spectrum ID |
Hemd4S4k9LX |
| Name |
3C-fp N-(4-Bromobenzyl)-A (-2H) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
437.100184829 u |
| Formula |
C21H25BrFNO3 |
| InChI |
InChI=1S/C21H25BrFNO3/c1-15(24-14-16-5-7-18(22)8-6-16)11-17-12-19(25-2)21(20(13-17)26-3)27-10-4-9-23/h5-8,12-15H,4,9-11H2,1-3H3/b24-14+ |
| InChIKey |
HGBQERDOQLGWCS-ZVHZXABRSA-N |
| Molecular Weight |
438.337 g/mol |
| SMILES |
C1(=C(C=C(C=C1OC)CC(\N=C\C=1C=CC(=CC1)Br)C)OC)OCCCF |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.850979 |
