CID 86639617

1643842-62-9

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄

SMILES

CCOC(=O)C1=CC(=NC=C1C(=O)OCC)Cl

InChI

InChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-9(12)13-6-8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3

InChIKey

GXJYAGFMVVGAJT-UHFFFAOYSA-N

Compound name

diethyl 6-chloropyridine-3,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 257.04547 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]+	258.05275	151.0
[M+Na]+	280.03469	160.2
[M-H]-	256.03819	153.7
[M+NH4]+	275.07929	167.8
[M+K]+	296.00863	157.8
[M+H-H2O]+	240.04273	145.0
[M+HCOO]-	302.04367	168.5
[M+CH3COO]-	316.05932	192.8
[M+Na-2H]-	278.02014	154.3
[M]+	257.04492	158.0
[M]-	257.04602	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe