CID 134159194

2228391-68-0

Structural Information

Molecular Formula
C9H5F3O3S
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)SC(F)(F)F
InChI
InChI=1S/C9H5F3O3S/c10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h1-4H,(H,14,15)
InChIKey
CEWQBMMGGSNFAL-UHFFFAOYSA-N
Compound name
2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.99115 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.99843 145.7
[M+Na]+ 272.98037 153.8
[M-H]- 248.98387 144.3
[M+NH4]+ 268.02497 162.4
[M+K]+ 288.95431 150.4
[M+H-H2O]+ 232.98841 137.7
[M+HCOO]- 294.98935 157.7
[M+CH3COO]- 309.00500 187.5
[M+Na-2H]- 270.96582 146.5
[M]+ 249.99060 143.9
[M]- 249.99170 143.9
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.