CID 15324396

116383-98-3

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

COC(=O)C1=C(C=CC=N1)Cl

InChI

InChI=1S/C7H6ClNO2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,1H3

InChIKey

QRLHANNSPRAJFN-UHFFFAOYSA-N

Compound name

methyl 3-chloropyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 171.00871 Da
Monoisotopic Mass: 1.7
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]+	172.015986	129.0
[M+Na]+	193.997928	139.1
[M-H]-	170.001434	131.8
[M+NH4]+	189.042533	149.2
[M+K]+	209.971868	136.6
[M+H-H2O]+	154.005970	123.7
[M+HCOO]-	216.006911	148.1
[M+CH3COO]-	230.022561	176.2
[M+Na-2H]-	191.983376	136.1
[M]+	171.00816142	132.5
[M]-	171.00925858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe