CID 141400

28162-11-0

Structural Information

Molecular Formula

C₁₂H₁₇Cl

SMILES

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

InChI

InChI=1S/C12H17Cl/c1-4-12(2,3)11-7-5-10(9-13)6-8-11/h5-8H,4,9H2,1-3H3

InChIKey

GZSVKIJGGVPFGX-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-(2-methylbutan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 196.10188 Da
Monoisotopic Mass: 4.5
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]+	197.10916	143.3
[M+Na]+	219.09110	151.7
[M-H]-	195.09460	146.9
[M+NH4]+	214.13570	164.1
[M+K]+	235.06504	147.5
[M+H-H2O]+	179.09914	138.9
[M+HCOO]-	241.10008	160.7
[M+CH3COO]-	255.11573	185.9
[M+Na-2H]-	217.07655	149.4
[M]+	196.10133	146.2
[M]-	196.10243	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe