CID 9899

2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5F3O2
SMILES
C1=CC=C(C(=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey
FBRJYBGLCHWYOE-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

3005
Patents

190.02417 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03145 141.6
[M+Na]+ 213.01339 150.4
[M+NH4]+ 208.05799 146.8
[M+K]+ 228.98733 146.2
[M-H]- 189.01689 137.7
[M+Na-2H]- 210.99884 145.3
[M]+ 190.02362 141.4
[M]- 190.02472 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe