CID 262951

Octafluoro-4,4'-biphenyldithiol

Structural Information

Molecular Formula
C12H2F8S2
SMILES
C1(=C(C(=C(C(=C1F)F)S)F)F)C2=C(C(=C(C(=C2F)F)S)F)F
InChI
InChI=1S/C12H2F8S2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H
InChIKey
BMXRSRJBJWJONO-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-sulfanylphenyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

361.94702 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.95430 156.0
[M+Na]+ 384.93624 171.5
[M-H]- 360.93974 154.4
[M+NH4]+ 379.98084 170.6
[M+K]+ 400.91018 162.5
[M+H-H2O]+ 344.94428 143.1
[M+HCOO]- 406.94522 161.1
[M+CH3COO]- 420.96087 218.0
[M+Na-2H]- 382.92169 149.2
[M]+ 361.94647 152.4
[M]- 361.94757 152.4
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