CID 15331516

951306-53-9

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

COC(=O)C1=CN=C(C=C1)CCl

InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3

InChIKey

UAYKHVMBFFBZFI-UHFFFAOYSA-N

Compound name

methyl 6-(chloromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 185.02435 Da
Monoisotopic Mass: 1.1
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]+	186.03163	134.6
[M+Na]+	208.01357	148.6
[M+NH4]+	203.05817	142.9
[M+K]+	223.98751	142.1
[M-H]-	184.01707	135.8
[M+Na-2H]-	205.99902	141.8
[M]+	185.02380	137.2
[M]-	185.02490	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe