CID 46311111

1073129-57-3

Structural Information

Molecular Formula

C₈H₅ClF₃NO₂

SMILES

COC(=O)C1=C(N=C(C=C1)C(F)(F)F)Cl

InChI

InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3

InChIKey

OFOKILFDGSZHKO-UHFFFAOYSA-N

Compound name

methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 238.9961 Da
Monoisotopic Mass: 2.6
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]+	240.003376	140.4
[M+Na]+	261.985318	151.6
[M-H]-	237.988824	139.5
[M+NH4]+	257.029923	158.0
[M+K]+	277.959258	147.9
[M+H-H2O]+	221.993360	132.7
[M+HCOO]-	283.994301	154.4
[M+CH3COO]-	298.009951	188.3
[M+Na-2H]-	259.970766	145.3
[M]+	238.99555142	140.6
[M]-	238.99664858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe