CID 63075

2,2',3,4',6,6'-hexachlorobiphenyl

Structural Information

Molecular Formula
C12H4Cl6
SMILES
C1=CC(=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H4Cl6/c13-5-3-8(16)10(9(17)4-5)11-6(14)1-2-7(15)12(11)18/h1-4H
InChIKey
RPPNJBZNXQNKNM-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-3-(2,4,6-trichlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

34
Patents

357.84442 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.85170 172.5
[M+Na]+ 380.83364 182.4
[M-H]- 356.83714 171.1
[M+NH4]+ 375.87824 184.8
[M+K]+ 396.80758 176.9
[M+H-H2O]+ 340.84168 168.9
[M+HCOO]- 402.84262 165.0
[M+CH3COO]- 416.85827 179.6
[M+Na-2H]- 378.81909 169.3
[M]+ 357.84387 171.1
[M]- 357.84497 171.1
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