CID 38446

2,2',3,3',4,4',5,6'-octachlorodiphenyl ether

Structural Information

Molecular Formula
C12H2Cl8O
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H
InChIKey
HYNYIQBCBHJTOZ-UHFFFAOYSA-N
Compound name
1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

441.76138 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.76866 194.7
[M+Na]+ 464.75060 201.5
[M-H]- 440.75410 188.3
[M+NH4]+ 459.79520 201.4
[M+K]+ 480.72454 200.0
[M+H-H2O]+ 424.75864 191.0
[M+HCOO]- 486.75958 177.9
[M+CH3COO]- 500.77523 196.7
[M+Na-2H]- 462.73605 185.9
[M]+ 441.76083 188.1
[M]- 441.76193 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe