CID 97109517

3-(trifluoromethylsulfonyl)phenylacetic acid

Structural Information

Molecular Formula
C9H7F3O4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
VIVJZKQKYMFSQA-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0017 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00898 149.1
[M+Na]+ 290.99092 157.9
[M-H]- 266.99442 147.9
[M+NH4]+ 286.03552 165.1
[M+K]+ 306.96486 154.4
[M+H-H2O]+ 250.99896 141.4
[M+HCOO]- 312.99990 161.0
[M+CH3COO]- 327.01555 188.5
[M+Na-2H]- 288.97637 152.2
[M]+ 268.00115 148.1
[M]- 268.00225 148.1
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.