CID 3272870

4-difluoromethanesulfonylbenzoic acid

Structural Information

Molecular Formula
C8H6F2O4S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)C(F)F
InChI
InChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
BFPZRESURWVHTN-UHFFFAOYSA-N
Compound name
4-(difluoromethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

235.99548 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.00276 141.6
[M+Na]+ 258.98470 150.1
[M-H]- 234.98820 141.7
[M+NH4]+ 254.02930 158.8
[M+K]+ 274.95864 147.3
[M+H-H2O]+ 218.99274 134.6
[M+HCOO]- 280.99368 155.3
[M+CH3COO]- 295.00933 183.8
[M+Na-2H]- 256.97015 143.5
[M]+ 235.99493 141.4
[M]- 235.99603 141.4
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