CID 40500

2,2',3,4,5,5',6-heptachlorobiphenyl

Structural Information

Molecular Formula
C12H3Cl7
SMILES
C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
InChIKey
PYZHTHZEHQHHEN-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-(2,5-dichlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

5
Patents

391.80545 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.81273 182.5
[M+Na]+ 414.79467 191.0
[M-H]- 390.79817 178.5
[M+NH4]+ 409.83927 192.2
[M+K]+ 430.76861 187.1
[M+H-H2O]+ 374.80271 178.9
[M+HCOO]- 436.80365 169.9
[M+CH3COO]- 450.81930 187.1
[M+Na-2H]- 412.78012 176.5
[M]+ 391.80490 178.2
[M]- 391.80600 178.2
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