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 202.3
[M+Na]+ 572.97836 201.8
[M+NH4]+ 568.02296 204.4
[M+K]+ 588.95230 206.0
[M-H]- 548.98186 207.6
[M+Na-2H]- 570.96381 206.5
[M]+ 549.98859 203.4
[M]- 549.98969 203.4
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.

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No patent data available for this compound.