CID 619538

2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol

Structural Information

Molecular Formula
C7HF7S
SMILES
C1(=C(C(=C(C(=C1F)F)S)F)F)C(F)(F)F
InChI
InChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
InChIKey
BXMOMKVOHOSVJH-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

249.96872 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.97600 135.9
[M+Na]+ 272.95794 149.1
[M-H]- 248.96144 132.2
[M+NH4]+ 268.00254 154.4
[M+K]+ 288.93188 144.3
[M+H-H2O]+ 232.96598 125.3
[M+HCOO]- 294.96692 146.5
[M+CH3COO]- 308.98257 194.7
[M+Na-2H]- 270.94339 135.0
[M]+ 249.96817 129.9
[M]- 249.96927 129.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe