CID 164854841

Schembl26915090

Structural Information

Molecular Formula

C₈H₄Cl₂F₃NO₂

SMILES

COC(=O)C1=CC(=C(N=C1Cl)Cl)C(F)(F)F

InChI

InChI=1S/C8H4Cl2F3NO2/c1-16-7(15)3-2-4(8(11,12)13)6(10)14-5(3)9/h2H,1H3

InChIKey

QXUYCQVYVPFEJE-UHFFFAOYSA-N

Compound name

methyl 2,6-dichloro-5-(trifluoromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 272.95712 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]+	273.96440	143.8
[M+Na]+	295.94634	156.1
[M-H]-	271.94984	142.7
[M+NH4]+	290.99094	160.8
[M+K]+	311.92028	151.1
[M+H-H2O]+	255.95438	137.1
[M+HCOO]-	317.95532	152.8
[M+CH3COO]-	331.97097	194.0
[M+Na-2H]-	293.93179	147.5
[M]+	272.95657	145.6
[M]-	272.95767	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe