CID 25969

Triflocin

Structural Information

Molecular Formula
C13H9F3N2O2
SMILES
C1=CC(=CC(=C1)NC2=C(C=NC=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-2-1-3-9(6-8)18-11-4-5-17-7-10(11)12(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKey
NLBIKXOJCISNQP-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

137
Patents

282.0616 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.068876 158.3
[M+Na]+ 305.050818 166.4
[M-H]- 281.054324 158.8
[M+NH4]+ 300.095423 171.6
[M+K]+ 321.024758 161.7
[M+H-H2O]+ 265.058860 147.9
[M+HCOO]- 327.059801 176.0
[M+CH3COO]- 341.075451 198.4
[M+Na-2H]- 303.036266 163.2
[M]+ 282.06105142 153.3
[M]- 282.06214858 153.3
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