CID 178007

4-hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl

Structural Information

Molecular Formula
C12H3Cl7O
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl
InChI
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H
InChIKey
RPXRFGDJHIVRSM-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4-(2,4,5-trichlorophenyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

407.80035 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.80763 182.2
[M+Na]+ 430.78957 191.0
[M-H]- 406.79307 177.8
[M+NH4]+ 425.83417 191.2
[M+K]+ 446.76351 187.3
[M+H-H2O]+ 390.79761 179.5
[M+HCOO]- 452.79855 169.0
[M+CH3COO]- 466.81420 186.7
[M+Na-2H]- 428.77502 175.7
[M]+ 407.79980 178.1
[M]- 407.80090 178.1
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