CID 109139

68123-49-9

Structural Information

Molecular Formula
C28H31Cl3O6
SMILES
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)OCC(CCl)O)C3=CC=C(C=C3)OCC(CCl)O)OCC(CCl)O
InChI
InChI=1S/C28H31Cl3O6/c29-13-21(32)16-35-24-9-5-19(6-10-24)28(20-7-11-25(12-8-20)36-17-22(33)14-30)26-3-1-2-4-27(26)37-18-23(34)15-31/h1-12,21-23,28,32-34H,13-18H2
InChIKey
SNPZTKHTBSJNJI-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-[[2-(3-chloro-2-hydroxypropoxy)phenyl]-[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.11865 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.12593 231.3
[M+Na]+ 591.10787 243.9
[M+NH4]+ 586.15247 236.1
[M+K]+ 607.08181 236.0
[M-H]- 567.11137 234.2
[M+Na-2H]- 589.09332 236.4
[M]+ 568.11810 234.7
[M]- 568.11920 234.7
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.