CID 2749146

1,4-bis(2-chloroethyl)benzene

Structural Information

Molecular Formula
C10H12Cl2
SMILES
C1=CC(=CC=C1CCCl)CCCl
InChI
InChI=1S/C10H12Cl2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-8H2
InChIKey
GGMHFGIZPKYWGQ-UHFFFAOYSA-N
Compound name
1,4-bis(2-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

202.0316 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03888 140.2
[M+Na]+ 225.02082 149.3
[M-H]- 201.02432 142.8
[M+NH4]+ 220.06542 160.9
[M+K]+ 240.99476 143.6
[M+H-H2O]+ 185.02886 136.1
[M+HCOO]- 247.02980 154.6
[M+CH3COO]- 261.04545 184.3
[M+Na-2H]- 223.00627 145.9
[M]+ 202.03105 143.7
[M]- 202.03215 143.7
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