CID 3048415

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

Structural Information

Molecular Formula
C26H20Br2N2O2
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)Br)Br
InChI
InChI=1S/C26H20Br2N2O2/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
TWWPEBOGYORNFQ-UHFFFAOYSA-N
Compound name
1-(3-bromopyridin-1-ium-1-yl)-2-[4-[4-[2-(3-bromopyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.98914 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.99642 214.6
[M+Na]+ 572.97836 220.8
[M-H]- 548.98186 225.5
[M+NH4]+ 568.02296 221.7
[M+K]+ 588.95230 197.9
[M+H-H2O]+ 532.98640 222.9
[M+HCOO]- 594.98734 225.1
[M+CH3COO]- 609.00299 228.1
[M+Na-2H]- 570.96381 218.8
[M]+ 549.98859 247.0
[M]- 549.98969 247.0
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.