CID 93547

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.