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 153.7
[M+Na]+ 305.00658 162.1
[M-H]- 281.01008 152.3
[M+NH4]+ 300.05118 169.1
[M+K]+ 320.98052 158.4
[M+H-H2O]+ 265.01462 145.8
[M+HCOO]- 327.01556 165.3
[M+CH3COO]- 341.03121 191.5
[M+Na-2H]- 302.99203 156.2
[M]+ 282.01681 153.0
[M]- 282.01791 153.0
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.