PubChemLite - Diethyl 2,2'-(oxybis((2-bromo-4,1-phenylene)oxy))bisoctanoate (C32H44Br2O7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	699.15268	237.7
[M+Na]+	721.13462	239.9
[M-H]-	697.13812	243.6
[M+NH4]+	716.17922	242.8
[M+K]+	737.10856	225.7
[M+H-H2O]+	681.14266	240.6
[M+HCOO]-	743.14360	246.2
[M+CH3COO]-	757.15925	261.4
[M+Na-2H]-	719.12007	231.5
[M]+	698.14485	279.7
[M]-	698.14595	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.15268

237.7

[M+Na]+

721.13462

239.9

[M-H]-

697.13812

243.6

[M+NH4]+

716.17922

242.8

[M+K]+

737.10856

225.7

[M+H-H2O]+

681.14266

240.6

[M+HCOO]-

743.14360

246.2

[M+CH3COO]-

757.15925

261.4

[M+Na-2H]-

719.12007

231.5

[M]+

698.14485

279.7

[M]-

698.14595

279.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe