CID 27282740

442903-28-8

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

COC(=O)C1=C(C=CN=C1Cl)Cl

InChI

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

InChIKey

IBZIEMCFERTPNR-UHFFFAOYSA-N

Compound name

methyl 2,4-dichloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
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	133.6
[M+Na]+	227.95895	144.8
[M-H]-	203.96245	135.9
[M+NH4]+	223.00355	153.0
[M+K]+	243.93289	140.9
[M+H-H2O]+	187.96699	129.2
[M+HCOO]-	249.96793	147.5
[M+CH3COO]-	263.98358	182.2
[M+Na-2H]-	225.94440	139.3
[M]+	204.96918	138.4
[M]-	204.97028	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe