CID 71628255

1311278-14-4

Structural Information

Molecular Formula
C13H7ClF3NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=NC(=CC(=C2)C(F)(F)F)Cl
InChI
InChI=1S/C13H7ClF3NO2/c14-11-6-9(13(15,16)17)5-10(18-11)7-2-1-3-8(4-7)12(19)20/h1-6H,(H,19,20)
InChIKey
WCPZGSPGVNMFCT-UHFFFAOYSA-N
Compound name
3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.01175 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.01903 158.4
[M+Na]+ 324.00097 169.2
[M-H]- 300.00447 159.3
[M+NH4]+ 319.04557 172.6
[M+K]+ 339.97491 162.8
[M+H-H2O]+ 284.00901 149.3
[M+HCOO]- 346.00995 170.6
[M+CH3COO]- 360.02560 198.3
[M+Na-2H]- 321.98642 161.9
[M]+ 301.01120 156.9
[M]- 301.01230 156.9
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.