CID 39169

2,3,4,5,6-pentachlorodiphenyl ether

Structural Information

Molecular Formula
C12H5Cl5O
SMILES
C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H5Cl5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H
InChIKey
JDWOFUWJURZFFF-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

126
Patents

339.8783 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.88558 165.7
[M+Na]+ 362.86752 176.6
[M-H]- 338.87102 167.0
[M+NH4]+ 357.91212 179.8
[M+K]+ 378.84146 170.6
[M+H-H2O]+ 322.87556 161.9
[M+HCOO]- 384.87650 164.0
[M+CH3COO]- 398.89215 175.0
[M+Na-2H]- 360.85297 165.5
[M]+ 339.87775 168.0
[M]- 339.87885 168.0
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