CID 11031667

153259-31-5

Structural Information

Molecular Formula

C₁₁H₁₆ClNO₂

SMILES

CC1=C(C=CN=C1CCl)OCCCOC

InChI

InChI=1S/C11H16ClNO2/c1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2/h4-5H,3,6-8H2,1-2H3

InChIKey

XPYNCLYLFSMFQE-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 229.08696 Da
Monoisotopic Mass: 1.8
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]+	230.09424	148.5
[M+Na]+	252.07618	157.6
[M-H]-	228.07968	150.7
[M+NH4]+	247.12078	166.7
[M+K]+	268.05012	154.3
[M+H-H2O]+	212.08422	142.3
[M+HCOO]-	274.08516	167.0
[M+CH3COO]-	288.10081	190.1
[M+Na-2H]-	250.06163	153.9
[M]+	229.08641	155.2
[M]-	229.08751	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe