CID 13170694

Ethyl 2-(chloromethyl)nicotinate

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

CCOC(=O)C1=C(N=CC=C1)CCl

InChI

InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2,6H2,1H3

InChIKey

PXJWOQNJCGKGAT-UHFFFAOYSA-N

Compound name

ethyl 2-(chloromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 199.04001 Da
Monoisotopic Mass: 1.5
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]+	200.04729	139.2
[M+Na]+	222.02923	152.9
[M+NH4]+	217.07383	147.3
[M+K]+	238.00317	146.2
[M-H]-	198.03273	140.3
[M+Na-2H]-	220.01468	146.1
[M]+	199.03946	141.7
[M]-	199.04056	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe