CID 644183

2,2',3',4,4',5,5'-heptachloro-3-biphenylol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.80035 Da
Monoisotopic Mass

7.5
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

No patent data available for this compound.