CID 50990488

2-(2,2-difluoroethanesulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H8F2O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)CC(F)F
InChI
InChI=1S/C9H8F2O4S/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKey
FGXKORCUDZIPSO-UHFFFAOYSA-N
Compound name
2-(2,2-difluoroethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01114 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01842 152.4
[M+Na]+ 273.00036 160.3
[M+NH4]+ 268.04496 157.0
[M+K]+ 288.97430 155.6
[M-H]- 249.00386 148.4
[M+Na-2H]- 270.98581 154.7
[M]+ 250.01059 152.4
[M]- 250.01169 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.