CID 93237

Methyl 2,6-dichloroisonicotinate

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

COC(=O)C1=CC(=NC(=C1)Cl)Cl

InChI

InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3

InChIKey

XSKGHSUHOYEBTK-UHFFFAOYSA-N

Compound name

methyl 2,6-dichloropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 598
Patents: 204.96973 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]+	205.977006	133.6
[M+Na]+	227.958948	144.8
[M-H]-	203.962454	135.9
[M+NH4]+	223.003553	153.0
[M+K]+	243.932888	140.9
[M+H-H2O]+	187.966990	129.2
[M+HCOO]-	249.967931	147.5
[M+CH3COO]-	263.983581	182.2
[M+Na-2H]-	225.944396	139.3
[M]+	204.96918142	138.4
[M]-	204.97027858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe