CID 46792

4,4'-biphenylenebis(2-oxoethylene)bis(triethylammonium) dibromide

Structural Information

Molecular Formula
C28H42N2O2
SMILES
CC[N+](CC)(CC)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CC
InChI
InChI=1S/C28H42N2O2/c1-7-29(8-2,9-3)27(31)21-23-13-17-25(18-14-23)26-19-15-24(16-20-26)22-28(32)30(10-4,11-5)12-6/h13-20H,7-12,21-22H2,1-6H3/q+2
InChIKey
DCCAFRWLOMZXFN-UHFFFAOYSA-N
Compound name
triethyl-[2-[4-[4-[2-oxo-2-(triethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32462 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.33190 211.5
[M+Na]+ 461.31384 225.9
[M+NH4]+ 456.35844 219.8
[M+K]+ 477.28778 219.0
[M-H]- 437.31734 219.3
[M+Na-2H]- 459.29929 220.1
[M]+ 438.32407 216.7
[M]- 438.32517 216.7
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.