CID 116520

(4,6-dimethyl-m-phenylenedimethylene)bis(2,5-dichlorophenol)

Structural Information

Molecular Formula
C22H18Cl4O2
SMILES
CC1=CC(=C(C=C1CC2=CC(=C(C=C2Cl)O)Cl)CC3=CC(=C(C=C3Cl)O)Cl)C
InChI
InChI=1S/C22H18Cl4O2/c1-11-3-12(2)14(6-16-8-20(26)22(28)10-18(16)24)4-13(11)5-15-7-19(25)21(27)9-17(15)23/h3-4,7-10,27-28H,5-6H2,1-2H3
InChIKey
DHWCRAYNPWXNFC-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[[5-[(2,5-dichloro-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0061 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01338 196.9
[M+Na]+ 476.99532 208.6
[M-H]- 452.99882 201.4
[M+NH4]+ 472.03992 207.2
[M+K]+ 492.96926 200.0
[M+H-H2O]+ 437.00336 191.6
[M+HCOO]- 499.00430 196.8
[M+CH3COO]- 513.01995 205.3
[M+Na-2H]- 474.98077 192.7
[M]+ 454.00555 202.5
[M]- 454.00665 202.5
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

No patent data available for this compound.