CID 6453821

2,2',4',5,5'-pentachlorobiphenyl-4-ol

Structural Information

Molecular Formula
C12H5Cl5O
SMILES
C1=C(C(=CC(=C1Cl)O)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H
InChIKey
AVHHNFHLLZCWFH-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-(2,4,5-trichlorophenyl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

339.8783 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.885576 164.5
[M+Na]+ 362.867518 175.8
[M-H]- 338.871024 165.1
[M+NH4]+ 357.912123 178.4
[M+K]+ 378.841458 169.2
[M+H-H2O]+ 322.875560 161.6
[M+HCOO]- 384.876501 161.7
[M+CH3COO]- 398.892151 173.7
[M+Na-2H]- 360.852966 163.5
[M]+ 339.87775142 165.7
[M]- 339.87884858 165.7
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