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]+ 297.08455 163.1
[M+Na]+ 319.06649 171.8
[M-H]- 295.06999 163.9
[M+NH4]+ 314.11109 176.1
[M+K]+ 335.04043 166.9
[M+H-H2O]+ 279.07453 152.8
[M+HCOO]- 341.07547 180.5
[M+CH3COO]- 355.09112 202.6
[M+Na-2H]- 317.05194 166.8
[M]+ 296.07672 158.9
[M]- 296.07782 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.