CID 94823

2,6-dichloro-isonicotinic acid ethyl ester

Structural Information

Molecular Formula

C₈H₇Cl₂NO₂

SMILES

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

InChI

InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-3-6(9)11-7(10)4-5/h3-4H,2H2,1H3

InChIKey

PVPBMYSZXFNZOM-UHFFFAOYSA-N

Compound name

ethyl 2,6-dichloropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 182
Patents: 218.98538 Da
Monoisotopic Mass: 3.0
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]+	219.99266	138.3
[M+Na]+	241.97460	149.1
[M-H]-	217.97810	140.5
[M+NH4]+	237.01920	157.1
[M+K]+	257.94854	144.9
[M+H-H2O]+	201.98264	133.6
[M+HCOO]-	263.98358	151.9
[M+CH3COO]-	277.99923	185.1
[M+Na-2H]-	239.96005	143.4
[M]+	218.98483	143.4
[M]-	218.98593	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe