| SpectraBase Spectrum ID |
BE15bRej79m |
| Name |
4-Bromo-2-fluorobenzyl mercaptan, S-heptafluorobutyryl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
415.911674258 u |
| Formula |
C11H5BrF8OS |
| InChI |
InChI=1S/C11H5BrF8OS/c12-6-2-1-5(7(13)3-6)4-22-8(21)9(14,15)10(16,17)11(18,19)20/h1-3H,4H2 |
| InChIKey |
HMGLFASFZMXKBR-UHFFFAOYSA-N |
| Molecular Weight |
417.111 g/mol |
| SMILES |
C1(F)=C(C=CC(=C1)Br)CSC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957596 |
