CID 3048429

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

Structural Information

Molecular Formula
C26H20I2N2O2
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)I)I
InChI
InChI=1S/C26H20I2N2O2/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
RCKOJEQERHLOBZ-UHFFFAOYSA-N
Compound name
1-(3-iodopyridin-1-ium-1-yl)-2-[4-[4-[2-(3-iodopyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.9614 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.96868 222.1
[M+Na]+ 668.95062 224.7
[M+NH4]+ 663.99522 221.5
[M+K]+ 684.92456 223.3
[M-H]- 644.95412 219.2
[M+Na-2H]- 666.93607 211.9
[M]+ 645.96085 220.5
[M]- 645.96195 220.5
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.