CID 3047431

Diethyl 2,2'-(oxybis((2-bromo-4,1-phenylene)oxy))bisoctanoate

Structural Information

Molecular Formula
C32H44Br2O7
SMILES
CCCCCCC(C(=O)OCC)OC1=C(C=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)OCC)Br)Br
InChI
InChI=1S/C32H44Br2O7/c1-5-9-11-13-15-29(31(35)37-7-3)40-27-19-17-23(21-25(27)33)39-24-18-20-28(26(34)22-24)41-30(32(36)38-8-4)16-14-12-10-6-2/h17-22,29-30H,5-16H2,1-4H3
InChIKey
IQQVUPBRYOTXNA-UHFFFAOYSA-N
Compound name
ethyl 2-[2-bromo-4-[3-bromo-4-(1-ethoxy-1-oxooctan-2-yl)oxyphenoxy]phenoxy]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.1454 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.15268 223.2
[M+Na]+ 721.13462 215.6
[M+NH4]+ 716.17922 221.3
[M+K]+ 737.10856 221.0
[M-H]- 697.13812 222.8
[M+Na-2H]- 719.12007 220.4
[M]+ 698.14485 220.8
[M]- 698.14595 220.8
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

No patent data available for this compound.