CID 4578029

Catechol bis(trifluoromethanesulfonate)

Structural Information

Molecular Formula
C8H4F6O6S2
SMILES
C1=CC=C(C(=C1)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H4F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6(5)20-22(17,18)8(12,13)14/h1-4H
InChIKey
XISAIQHXAICQIV-UHFFFAOYSA-N
Compound name
[2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

373.93536 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.94264 167.2
[M+Na]+ 396.92458 176.3
[M-H]- 372.92808 162.9
[M+NH4]+ 391.96918 178.9
[M+K]+ 412.89852 172.3
[M+H-H2O]+ 356.93262 156.4
[M+HCOO]- 418.93356 170.9
[M+CH3COO]- 432.94921 204.0
[M+Na-2H]- 394.91003 172.0
[M]+ 373.93481 165.8
[M]- 373.93591 165.8
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