CID 102129048

2-iodo-1,3-phenylene bis(trifluoromethanesulfonate)

Structural Information

Molecular Formula
C8H3F6IO6S2
SMILES
C1=CC(=C(C(=C1)OS(=O)(=O)C(F)(F)F)I)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H3F6IO6S2/c9-7(10,11)22(16,17)20-4-2-1-3-5(6(4)15)21-23(18,19)8(12,13)14/h1-3H
InChIKey
BAXAOBUWIHOQKG-UHFFFAOYSA-N
Compound name
[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.832 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.83928 183.2
[M+Na]+ 522.82122 185.7
[M-H]- 498.82472 172.8
[M+NH4]+ 517.86582 189.9
[M+K]+ 538.79516 187.2
[M+H-H2O]+ 482.82926 169.1
[M+HCOO]- 544.83020 182.6
[M+CH3COO]- 558.84585 214.6
[M+Na-2H]- 520.80667 175.6
[M]+ 499.83145 179.6
[M]- 499.83255 179.6
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

No patent data available for this compound.