CID 35761

2,2',4,4',6,6'-hexachlorodiphenyl ether

Structural Information

Molecular Formula
C12H4Cl6O
SMILES
C1=C(C=C(C(=C1Cl)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H4Cl6O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18/h1-4H
InChIKey
UPFQVVDUHJVSON-UHFFFAOYSA-N
Compound name
1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

373.83932 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.846596 174.3
[M+Na]+ 396.828538 184.2
[M-H]- 372.832044 173.2
[M+NH4]+ 391.873143 186.1
[M+K]+ 412.802478 179.3
[M+H-H2O]+ 356.836580 170.7
[M+HCOO]- 418.837521 167.1
[M+CH3COO]- 432.853171 181.4
[M+Na-2H]- 394.813986 171.3
[M]+ 373.83877142 174.2
[M]- 373.83986858 174.2
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