CID 3050412

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

Structural Information

Molecular Formula
C12H4Cl6O
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)O)Cl
InChI
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H
InChIKey
KVRQWFNZIYFJRU-UHFFFAOYSA-N
Compound name
2,3,6-trichloro-4-(2,4,5-trichlorophenyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

373.83932 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.84660 172.8
[M+Na]+ 396.82854 183.1
[M-H]- 372.83204 170.9
[M+NH4]+ 391.87314 184.3
[M+K]+ 412.80248 177.7
[M+H-H2O]+ 356.83658 170.1
[M+HCOO]- 418.83752 164.5
[M+CH3COO]- 432.85317 179.8
[M+Na-2H]- 394.81399 169.1
[M]+ 373.83877 171.6
[M]- 373.83987 171.6
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