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

1348
Patents

230.06291 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07019 149.3
[M+Na]+ 253.05213 158.5
[M-H]- 229.05563 152.5
[M+NH4]+ 248.09673 169.2
[M+K]+ 269.02607 153.1
[M+H-H2O]+ 213.06017 145.8
[M+HCOO]- 275.06111 160.0
[M+CH3COO]- 289.07676 191.0
[M+Na-2H]- 251.03758 155.3
[M]+ 230.06236 152.7
[M]- 230.06346 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe