CID 21531665

122776-87-8

Structural Information

Molecular Formula

C₁₃H₁₉Cl

SMILES

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

InChI

InChI=1S/C13H19Cl/c1-9(2)11-5-6-12(8-14)13(7-11)10(3)4/h5-7,9-10H,8H2,1-4H3

InChIKey

XSHGGIWBIKGBBK-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-2,4-di(propan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 210.11752 Da
Monoisotopic Mass: 4.6
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]+	211.124796	146.7
[M+Na]+	233.106738	154.7
[M-H]-	209.110244	150.3
[M+NH4]+	228.151343	167.0
[M+K]+	249.080678	150.7
[M+H-H2O]+	193.114780	142.1
[M+HCOO]-	255.115721	163.4
[M+CH3COO]-	269.131371	191.3
[M+Na-2H]-	231.092186	148.6
[M]+	210.11697142	149.6
[M]-	210.11806858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe