CID 54514659

2,6-dichloro-5-fluoronicotinyl chloride

Structural Information

Molecular Formula

C₆H₃Cl₃FN

SMILES

C1=C(C(=NC(=C1F)Cl)Cl)CCl

InChI

InChI=1S/C6H3Cl3FN/c7-2-3-1-4(10)6(9)11-5(3)8/h1H,2H2

InChIKey

YLOJXVHUQSXVDK-UHFFFAOYSA-N

Compound name

2,6-dichloro-3-(chloromethyl)-5-fluoropyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 212.9315 Da
Monoisotopic Mass: 3.3
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]+	213.93878	132.3
[M+Na]+	235.92072	144.4
[M-H]-	211.92422	131.9
[M+NH4]+	230.96532	151.4
[M+K]+	251.89466	138.6
[M+H-H2O]+	195.92876	127.7
[M+HCOO]-	257.92970	140.0
[M+CH3COO]-	271.94535	185.4
[M+Na-2H]-	233.90617	137.1
[M]+	212.93095	134.2
[M]-	212.93205	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe