CID 11702104

694479-56-6

Structural Information

Molecular Formula

C₁₄H₁₀F₃NO₃

SMILES

CC1=CC=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C14H10F3NO3/c1-8-5-6-11(13(20)21)12(19)18(8)10-4-2-3-9(7-10)14(15,16)17/h2-7H,1H3,(H,20,21)

InChIKey

HGSDSOKEXHWXMU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 297.06128 Da
Monoisotopic Mass: 3.5
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	160.8
[M+Na]+	320.050498	171.4
[M-H]-	296.054004	162.1
[M+NH4]+	315.095103	174.3
[M+K]+	336.024438	166.6
[M+H-H2O]+	280.058540	150.9
[M+HCOO]-	342.059481	177.4
[M+CH3COO]-	356.075131	200.2
[M+Na-2H]-	318.035946	163.4
[M]+	297.06073142	158.4
[M]-	297.06182858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe