CID 177947

4-hydroxy-2,3,3',4',5-pentachlorobiphenyl

Structural Information

Molecular Formula
C12H5Cl5O
SMILES
C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl
InChI
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H
InChIKey
WGNCTWHUJUDFCH-UHFFFAOYSA-N
Compound name
2,3,6-trichloro-4-(3,4-dichlorophenyl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

3
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 164.5
[M+Na]+ 362.86752 175.8
[M-H]- 338.87102 165.1
[M+NH4]+ 357.91212 178.4
[M+K]+ 378.84146 169.2
[M+H-H2O]+ 322.87556 161.6
[M+HCOO]- 384.87650 161.7
[M+CH3COO]- 398.89215 173.7
[M+Na-2H]- 360.85297 163.5
[M]+ 339.87775 165.7
[M]- 339.87885 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