CID 41115

54530-73-3

Structural Information

Molecular Formula
C14H11F3N2O2
SMILES
CC1=NC(=C(C=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C14H11F3N2O2/c1-8-5-6-11(13(20)21)12(18-8)19-10-4-2-3-9(7-10)14(15,16)17/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKey
KMNCTHOWFYWWGV-UHFFFAOYSA-N
Compound name
6-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07727 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.084546 163.1
[M+Na]+ 319.066488 171.8
[M-H]- 295.069994 163.9
[M+NH4]+ 314.111093 176.1
[M+K]+ 335.040428 166.9
[M+H-H2O]+ 279.074530 152.8
[M+HCOO]- 341.075471 180.5
[M+CH3COO]- 355.091121 202.6
[M+Na-2H]- 317.051936 166.8
[M]+ 296.07672142 158.9
[M]- 296.07781858 158.9
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.