CID 3048419

(4,4'-biphenylylenebis(2-oxoethylene))bis(2-ethylpyridinium) dibromide

Structural Information

Molecular Formula
C30H30N2O2
SMILES
CCC1=CC=CC=[N+]1C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+]4=CC=CC=C4CC
InChI
InChI=1S/C30H30N2O2/c1-3-27-9-5-7-19-31(27)29(33)21-23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-30(34)32-20-8-6-10-28(32)4-2/h5-20H,3-4,21-22H2,1-2H3/q+2
InChIKey
SZCWIVCRTRNMMO-UHFFFAOYSA-N
Compound name
1-(2-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(2-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.23074 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23802 214.0
[M+Na]+ 473.21996 235.5
[M+NH4]+ 468.26456 222.8
[M+K]+ 489.19390 225.9
[M-H]- 449.22346 225.2
[M+Na-2H]- 471.20541 227.6
[M]+ 450.23019 221.3
[M]- 450.23129 221.3
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.