CID 2775908

66158-46-1

Structural Information

Molecular Formula

C₁₄H₁₀F₃NO₃

SMILES

C1=CN(C(=O)C(=C1)C(=O)O)CC2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)8-18-7-1-2-11(12(18)19)13(20)21/h1-7H,8H2,(H,20,21)

InChIKey

QEVYEOVHIKEWCV-UHFFFAOYSA-N

Compound name

2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 297.06128 Da
Monoisotopic Mass: 3.1
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]+	298.068556	161.2
[M+Na]+	320.050498	170.8
[M-H]-	296.054004	162.0
[M+NH4]+	315.095103	174.4
[M+K]+	336.024438	166.0
[M+H-H2O]+	280.058540	151.0
[M+HCOO]-	342.059481	177.8
[M+CH3COO]-	356.075131	198.9
[M+Na-2H]-	318.035946	164.5
[M]+	297.06073142	158.4
[M]-	297.06182858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe