CID 4488

Niflumic acid

Structural Information

Molecular Formula

C₁₃H₉F₃N₂O₂

SMILES

C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

InChIKey

JZFPYUNJRRFVQU-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1024
References: 22968
Patents: 282.0616 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe