CID 67601654

1805647-28-2

Structural Information

Molecular Formula

C₇H₆ClNO₃

SMILES

COC(=O)C1=CNC(=O)C=C1Cl

InChI

InChI=1S/C7H6ClNO3/c1-12-7(11)4-3-9-6(10)2-5(4)8/h2-3H,1H3,(H,9,10)

InChIKey

TUYIUOULABDECC-UHFFFAOYSA-N

Compound name

methyl 4-chloro-6-oxo-1H-pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 187.00362 Da
Monoisotopic Mass: 0.1
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]+	188.010896	131.1
[M+Na]+	209.992838	141.8
[M-H]-	185.996344	132.9
[M+NH4]+	205.037443	150.1
[M+K]+	225.966778	138.4
[M+H-H2O]+	170.000880	126.2
[M+HCOO]-	232.001821	149.1
[M+CH3COO]-	246.017471	176.1
[M+Na-2H]-	207.978286	137.0
[M]+	187.00307142	133.9
[M]-	187.00416858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe