CID 43147472

773108-68-2

Structural Information

Molecular Formula
C10H9F3O4S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CS(=O)(=O)CC(=O)O
InChI
InChI=1S/C10H9F3O4S/c11-10(12,13)8-3-1-2-7(4-8)5-18(16,17)6-9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
JVAAFURJTCJKKB-UHFFFAOYSA-N
Compound name
2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.01736 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.02464 163.4
[M+Na]+ 305.00658 169.8
[M+NH4]+ 300.05118 166.7
[M+K]+ 320.98052 165.3
[M-H]- 281.01008 157.5
[M+Na-2H]- 302.99203 164.6
[M]+ 282.01681 162.6
[M]- 282.01791 162.6
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.