CID 3048417

(4,4'-biphenylylenebis(2-oxoethylene))bis(3-chloropyridinium) dibromide

Structural Information

Molecular Formula
C26H20Cl2N2O2
SMILES
C1=CC(=C[N+](=C1)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+]4=CC=CC(=C4)Cl)Cl
InChI
InChI=1S/C26H20Cl2N2O2/c27-23-3-1-13-29(17-23)25(31)15-19-5-9-21(10-6-19)22-11-7-20(8-12-22)16-26(32)30-14-2-4-24(28)18-30/h1-14,17-18H,15-16H2/q+2
InChIKey
AZWOVSACXADYKA-UHFFFAOYSA-N
Compound name
1-(3-chloropyridin-1-ium-1-yl)-2-[4-[4-[2-(3-chloropyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.09018 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.09746 210.1
[M+Na]+ 485.07940 233.4
[M+NH4]+ 480.12400 219.8
[M+K]+ 501.05334 222.9
[M-H]- 461.08290 221.1
[M+Na-2H]- 483.06485 224.1
[M]+ 462.08963 218.2
[M]- 462.09073 218.2
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.