CID 64165456

3-difluoromethanesulfonylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.