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

8
Patents

403.84988 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.857156 176.8
[M+Na]+ 426.839098 187.0
[M-H]- 402.842604 174.3
[M+NH4]+ 421.883703 187.1
[M+K]+ 442.813038 181.6
[M+H-H2O]+ 386.847140 174.8
[M+HCOO]- 448.848081 167.5
[M+CH3COO]- 462.863731 183.3
[M+Na-2H]- 424.824546 172.1
[M]+ 403.84933142 176.1
[M]- 403.85042858 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