CID 91719

2,3,3',5,6-pentachlorobiphenyl

Structural Information

Molecular Formula
C12H5Cl5
SMILES
C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H
InChIKey
NTKSJAPQYKCFPP-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrachloro-3-(3-chlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8
Patents

323.8834 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.89068 163.6
[M+Na]+ 346.87262 174.5
[M-H]- 322.87612 164.7
[M+NH4]+ 341.91722 178.3
[M+K]+ 362.84656 167.9
[M+H-H2O]+ 306.88066 159.8
[M+HCOO]- 368.88160 161.6
[M+CH3COO]- 382.89725 172.9
[M+Na-2H]- 344.85807 163.2
[M]+ 323.88285 164.6
[M]- 323.88395 164.6
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