CID 2782166

Methyl 5,6-dichloronicotinate

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

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

InChI

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

InChIKey

HWZINXYBRIQTEJ-UHFFFAOYSA-N

Compound name

methyl 5,6-dichloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 339
Patents: 204.96973 Da
Monoisotopic Mass: 2.3
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]+	205.97701	135.4
[M+Na]+	227.95895	150.3
[M+NH4]+	223.00355	143.9
[M+K]+	243.93289	143.6
[M-H]-	203.96245	136.5
[M+Na-2H]-	225.94440	142.6
[M]+	204.96918	138.4
[M]-	204.97028	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe