CID 4685

1,4-dichlorobenzene

Structural Information

Molecular Formula
C6H4Cl2
SMILES
C1=CC(=CC=C1Cl)Cl
InChI
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey
OCJBOOLMMGQPQU-UHFFFAOYSA-N
Compound name
1,4-dichlorobenzene
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

513
References

57431
Patents

145.96901 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.976286 121.3
[M+Na]+ 168.958228 132.0
[M-H]- 144.961734 124.7
[M+NH4]+ 164.002833 144.2
[M+K]+ 184.932168 127.5
[M+H-H2O]+ 128.966270 118.2
[M+HCOO]- 190.967211 137.1
[M+CH3COO]- 204.982861 172.4
[M+Na-2H]- 166.943676 129.3
[M]+ 145.96846142 123.4
[M]- 145.96955858 123.4
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