CID 138443

1-chloromethyl-4-methylnaphthalene

Structural Information

Molecular Formula

C₁₂H₁₁Cl

SMILES

CC1=CC=C(C2=CC=CC=C12)CCl

InChI

InChI=1S/C12H11Cl/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-7H,8H2,1H3

InChIKey

QHXSBKTZBDHBKF-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-methylnaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 190.05493 Da
Monoisotopic Mass: 4.4
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]+	191.06221	137.2
[M+Na]+	213.04415	147.6
[M-H]-	189.04765	142.0
[M+NH4]+	208.08875	159.4
[M+K]+	229.01809	142.3
[M+H-H2O]+	173.05219	132.4
[M+HCOO]-	235.05313	156.2
[M+CH3COO]-	249.06878	151.6
[M+Na-2H]-	211.02960	145.3
[M]+	190.05438	139.9
[M]-	190.05548	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe