CID 88034

19387-83-8

Structural Information

Molecular Formula

C₁₃H₁₉Cl

SMILES

CC1=CC(=CC(=C1CCl)C)C(C)(C)C

InChI

InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3

InChIKey

SELSXVIZHNFFRV-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-(chloromethyl)-1,3-dimethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 16
Patents: 210.11752 Da
Monoisotopic Mass: 4.7
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	146.2
[M+Na]+	233.106738	156.1
[M-H]-	209.110244	150.4
[M+NH4]+	228.151343	167.2
[M+K]+	249.080678	151.8
[M+H-H2O]+	193.114780	142.2
[M+HCOO]-	255.115721	163.4
[M+CH3COO]-	269.131371	190.5
[M+Na-2H]-	231.092186	150.6
[M]+	210.11697142	150.2
[M]-	210.11806858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe