CID 74916

4-isopropylbenzyl chloride

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

CC(C)C1=CC=C(C=C1)CCl

InChI

InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3

InChIKey

CYAKWEQUWJAHLW-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 912
Patents: 168.07057 Da
Monoisotopic Mass: 4.1
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]+	169.07785	133.8
[M+Na]+	191.05979	142.3
[M-H]-	167.06329	137.4
[M+NH4]+	186.10439	155.5
[M+K]+	207.03373	138.7
[M+H-H2O]+	151.06783	129.4
[M+HCOO]-	213.06877	152.5
[M+CH3COO]-	227.08442	180.3
[M+Na-2H]-	189.04524	139.2
[M]+	168.07002	135.8
[M]-	168.07112	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe