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]+ 265.034076 150.8
[M+Na]+ 287.016018 158.4
[M-H]- 263.019524 150.5
[M+NH4]+ 282.060623 166.8
[M+K]+ 302.989958 155.1
[M+H-H2O]+ 247.024060 143.4
[M+HCOO]- 309.025001 163.9
[M+CH3COO]- 323.040651 189.8
[M+Na-2H]- 285.001466 151.7
[M]+ 264.02625142 151.3
[M]- 264.02734858 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.