CID 3014539

Octachlorobiphenylene

Structural Information

Molecular Formula
C12Cl8
SMILES
C12=C3C(=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C12Cl8/c13-5-1-2(6(14)10(18)9(5)17)4-3(1)7(15)11(19)12(20)8(4)16
InChIKey
JXNBEAAYOKCGFR-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6,7,8-octachlorobiphenylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

423.75082 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.75810 176.4
[M+Na]+ 446.74004 187.3
[M-H]- 422.74354 169.5
[M+NH4]+ 441.78464 182.0
[M+K]+ 462.71398 186.3
[M+H-H2O]+ 406.74808 171.5
[M+HCOO]- 468.74902 161.8
[M+CH3COO]- 482.76467 180.5
[M+Na-2H]- 444.72549 172.1
[M]+ 423.75027 179.2
[M]- 423.75137 179.2
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