CID 13170694

124797-01-9

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: 25
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]+	200.047286	138.5
[M+Na]+	222.029228	147.7
[M-H]-	198.032734	140.9
[M+NH4]+	217.073833	157.5
[M+K]+	238.003168	144.7
[M+H-H2O]+	182.037270	132.7
[M+HCOO]-	244.038211	156.9
[M+CH3COO]-	258.053861	182.2
[M+Na-2H]-	220.014676	144.5
[M]+	199.03946142	142.7
[M]-	199.04055858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe