CID 68506

2,2'-methylenebis(3,4,5-trichlorophenol)

Structural Information

Molecular Formula
C13H6Cl6O2
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)CC2=C(C(=C(C=C2O)Cl)Cl)Cl)O
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(20)4(10(16)12(6)18)1-5-9(21)3-7(15)13(19)11(5)17/h2-3,20-21H,1H2
InChIKey
UCBOFBICDFOMBG-UHFFFAOYSA-N
Compound name
3,4,5-trichloro-2-[(2,3,4-trichloro-6-hydroxyphenyl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

403.84988 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.85716 176.8
[M+Na]+ 426.83910 187.0
[M-H]- 402.84260 174.3
[M+NH4]+ 421.88370 187.1
[M+K]+ 442.81304 181.6
[M+H-H2O]+ 386.84714 174.8
[M+HCOO]- 448.84808 167.5
[M+CH3COO]- 462.86373 183.3
[M+Na-2H]- 424.82455 172.1
[M]+ 403.84933 176.1
[M]- 403.85043 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe