CID 600045

Ethyl 4,6-dichloronicotinate

Structural Information

Molecular Formula

C₈H₇Cl₂NO₂

SMILES

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

InChI

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

InChIKey

AAUBVINEXCCXOK-UHFFFAOYSA-N

Compound name

ethyl 4,6-dichloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1101
Patents: 218.98538 Da
Monoisotopic Mass: 2.7
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	139.9
[M+Na]+	241.97460	154.6
[M+NH4]+	237.01920	148.2
[M+K]+	257.94854	147.7
[M-H]-	217.97810	141.0
[M+Na-2H]-	239.96005	146.8
[M]+	218.98483	142.9
[M]-	218.98593	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe