CID 25918931

946409-32-1

Structural Information

Molecular Formula
C13H8F3NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-11(17-7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)
InChIKey
LZSCFSGJYXFLRK-UHFFFAOYSA-N
Compound name
3-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05072 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05800 154.4
[M+Na]+ 290.03994 163.5
[M-H]- 266.04344 155.0
[M+NH4]+ 285.08454 168.6
[M+K]+ 306.01388 158.8
[M+H-H2O]+ 250.04798 144.4
[M+HCOO]- 312.04892 171.0
[M+CH3COO]- 326.06457 193.3
[M+Na-2H]- 288.02539 158.9
[M]+ 267.05017 150.1
[M]- 267.05127 150.1
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.