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 229.7
[M+Na]+ 668.95062 220.6
[M-H]- 644.95412 224.7
[M+NH4]+ 663.99522 225.9
[M+K]+ 684.92456 216.9
[M+H-H2O]+ 628.95866 215.1
[M+HCOO]- 690.95960 234.8
[M+CH3COO]- 704.97525 229.9
[M+Na-2H]- 666.93607 216.2
[M]+ 645.96085 221.7
[M]- 645.96195 221.7
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.