CID 54594523

2-[4-(2,2-difluoroethanesulfonyl)phenyl]acetic acid

Structural Information

Molecular Formula
C10H10F2O4S
SMILES
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)CC(F)F
InChI
InChI=1S/C10H10F2O4S/c11-9(12)6-17(15,16)8-3-1-7(2-4-8)5-10(13)14/h1-4,9H,5-6H2,(H,13,14)
InChIKey
JUYTVOCQTRYLDK-UHFFFAOYSA-N
Compound name
2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0268 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03408 150.8
[M+Na]+ 287.01602 158.4
[M-H]- 263.01952 150.5
[M+NH4]+ 282.06062 166.8
[M+K]+ 302.98996 155.1
[M+H-H2O]+ 247.02406 143.4
[M+HCOO]- 309.02500 163.9
[M+CH3COO]- 323.04065 189.8
[M+Na-2H]- 285.00147 151.7
[M]+ 264.02625 151.3
[M]- 264.02735 151.3
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.