| SpectraBase Spectrum ID |
2fgCvaQUBB3 |
| Name |
2-Amino-5-cyano-6-phenyl-4-methylsulfanyl-1-(4-bromophenyl)pyridinium 3-ylphenylphosphinic acid dimethyl ester tetrafluoroborate |
| Comments |
Note: The molecular formula of the structure shown is C21H20BBrF4N3O3PS - which differs from the formula reported for the mass spectrum (C21H23BBrF4N3O3PS) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C21H23BBrF4N3O3PS |
| InChI |
InChI=1S/C21H19BrN3O3PS.BF4/c1-27-29(26,28-2)19-20(30-3)17(13-23)18(14-7-5-4-6-8-14)25(21(19)24)16-11-9-15(22)10-12-16;2-1(3,4)5/h4-12,24H,1-3H3;/q;-1/p+1 |
| InChIKey |
ZKHYJDIMECBUBU-UHFFFAOYSA-O |
| Molecular Weight |
592.150 g/mol |
| SMILES |
[B-](F)(F)(F)F.Nc1c(c(SC)c(c([n+]1-c1ccc(Br)cc1)-c1ccccc1)C#N)P(=O)(OC)OC |
| SPLASH |
splash10-052f-3460930000-d8840eb17a4394746b7c |
| Source of Spectrum |
H1-48-729-8 |
| Synonyms |
2-Amino-5-cyano-6-phenyl-4-methylsulfanyl-1-(4-bromophenyl)pyridinium 3-ylphosphinic acid dimethyl ester tetrafluoroborate |
| Wiley ID |
816332 |
