CID 81847

1,4-bis(1-chloro-1-methylethyl)benzene

Structural Information

Molecular Formula

C₁₂H₁₆Cl₂

SMILES

CC(C)(C1=CC=C(C=C1)C(C)(C)Cl)Cl

InChI

InChI=1S/C12H16Cl2/c1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h5-8H,1-4H3

InChIKey

GWRGEEAABGHXBR-UHFFFAOYSA-N

Compound name

1,4-bis(2-chloropropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1334
Patents: 230.06291 Da
Monoisotopic Mass: 3.3
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]+	231.07019	153.0
[M+Na]+	253.05213	167.4
[M+NH4]+	248.09673	162.6
[M+K]+	269.02607	159.5
[M-H]-	229.05563	155.0
[M+Na-2H]-	251.03758	160.5
[M]+	230.06236	156.6
[M]-	230.06346	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe