CID 75952

2,4-bis(chloromethyl)toluene

Structural Information

Molecular Formula

C₉H₁₀Cl₂

SMILES

CC1=C(C=C(C=C1)CCl)CCl

InChI

InChI=1S/C9H10Cl2/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,5-6H2,1H3

InChIKey

HKCWYAWNOIYUAS-UHFFFAOYSA-N

Compound name

2,4-bis(chloromethyl)-1-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 188.01596 Da
Monoisotopic Mass: 3.1
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]+	189.02324	134.9
[M+Na]+	211.00518	151.0
[M+NH4]+	206.04978	145.5
[M+K]+	226.97912	141.8
[M-H]-	187.00868	138.3
[M+Na-2H]-	208.99063	143.5
[M]+	188.01541	139.0
[M]-	188.01651	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe