CID 53621890

2-(4-difluoromethanesulfonylphenyl)acetic acid

Structural Information

Molecular Formula
C9H8F2O4S
SMILES
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)C(F)F
InChI
InChI=1S/C9H8F2O4S/c10-9(11)16(14,15)7-3-1-6(2-4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
InChIKey
CDCGAFJAGLMQOT-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethylsulfonyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01114 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01842 146.2
[M+Na]+ 273.00036 154.3
[M-H]- 249.00386 146.1
[M+NH4]+ 268.04496 162.8
[M+K]+ 288.97430 151.2
[M+H-H2O]+ 233.00840 139.0
[M+HCOO]- 295.00934 159.6
[M+CH3COO]- 309.02499 186.8
[M+Na-2H]- 270.98581 147.6
[M]+ 250.01059 146.4
[M]- 250.01169 146.4
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.