CID 139598139

Ns00000831

Structural Information

Molecular Formula

C₁₃H₉F₃N₂O₃

SMILES

C1C(=CC(=CC1=O)C(F)(F)F)NC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C13H9F3N2O3/c14-13(15,16)7-4-8(6-9(19)5-7)18-11-10(12(20)21)2-1-3-17-11/h1-5H,6H2,(H,17,18)(H,20,21)

InChIKey

ZAGQWSKOUIVXPS-UHFFFAOYSA-N

Compound name

2-[[5-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.05652 Da
Monoisotopic Mass: 2.1
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]+	299.063796	161.5
[M+Na]+	321.045738	169.7
[M-H]-	297.049244	162.1
[M+NH4]+	316.090343	174.1
[M+K]+	337.019678	165.3
[M+H-H2O]+	281.053780	151.2
[M+HCOO]-	343.054721	178.1
[M+CH3COO]-	357.070371	201.3
[M+Na-2H]-	319.031186	164.9
[M]+	298.05597142	156.2
[M]-	298.05706858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.