CID 517816

2,4,5-trimethylbenzyl chloride

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

CC1=CC(=C(C=C1C)CCl)C

InChI

InChI=1S/C10H13Cl/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,6H2,1-3H3

InChIKey

YHMFTAUOYLECGZ-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-2,4,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 168.07057 Da
Monoisotopic Mass: 3.4
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]+	169.07785	132.1
[M+Na]+	191.05979	142.8
[M-H]-	167.06329	136.5
[M+NH4]+	186.10439	154.6
[M+K]+	207.03373	138.8
[M+H-H2O]+	151.06783	128.2
[M+HCOO]-	213.06877	151.9
[M+CH3COO]-	227.08442	181.7
[M+Na-2H]-	189.04524	137.5
[M]+	168.07002	135.5
[M]-	168.07112	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe