CID 69982310

Dtxsid60888826

Structural Information

Molecular Formula
C28H31Cl3O6
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)OCC(CCl)O)C3=CC=C(C=C3)OCC(CCl)O)OCC(CCl)O
InChI
InChI=1S/C28H31Cl3O6/c29-13-22(32)16-35-25-7-1-19(2-8-25)28(20-3-9-26(10-4-20)36-17-23(33)14-30)21-5-11-27(12-6-21)37-18-24(34)15-31/h1-12,22-24,28,32-34H,13-18H2
InChIKey
BMCHNXZMPHBFCY-UHFFFAOYSA-N
Compound name
1-[4-[bis[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]-3-chloropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 219.6
[M+Na]+ 591.10787 222.1
[M-H]- 567.11137 222.7
[M+NH4]+ 586.15247 222.9
[M+K]+ 607.08181 216.3
[M+H-H2O]+ 551.11591 212.4
[M+HCOO]- 613.11685 219.4
[M+CH3COO]- 627.13250 241.9
[M+Na-2H]- 589.09332 214.6
[M]+ 568.11810 227.8
[M]- 568.11920 227.8
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