CID 93346

3,4,4'-trichlorodiphenyl ether

Structural Information

Molecular Formula
C12H7Cl3O
SMILES
C1=CC(=CC=C1OC2=CC(=C(C=C2)Cl)Cl)Cl
InChI
InChI=1S/C12H7Cl3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H
InChIKey
FTZDEZOARSJHGU-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-(4-chlorophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.95624 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.963516 151.7
[M+Na]+ 294.945458 163.0
[M-H]- 270.948964 156.9
[M+NH4]+ 289.990063 169.6
[M+K]+ 310.919398 156.3
[M+H-H2O]+ 254.953500 147.1
[M+HCOO]- 316.954441 161.6
[M+CH3COO]- 330.970091 164.3
[M+Na-2H]- 292.930906 156.3
[M]+ 271.95569142 156.2
[M]- 271.95678858 156.2
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

No patent data available for this compound.