CID 142297

38580-79-9

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

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

InChI

InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,8H2,1-3H3

InChIKey

QZWCABOLGIVZCP-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-(chloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 182.08623 Da
Monoisotopic Mass: 4.0
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]+	183.093506	138.7
[M+Na]+	205.075448	147.7
[M-H]-	181.078954	142.5
[M+NH4]+	200.120053	160.2
[M+K]+	221.049388	143.7
[M+H-H2O]+	165.083490	134.6
[M+HCOO]-	227.084431	156.5
[M+CH3COO]-	241.100081	182.2
[M+Na-2H]-	203.060896	145.4
[M]+	182.08568142	141.2
[M]-	182.08677858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe