CID 3048431

1,1'-(4,4'-biphenylenebis(2-oxoethylene)bispyridinium) dibromide

Structural Information

Molecular Formula
C26H22N2O2
SMILES
C1=CC=[N+](C=C1)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+]4=CC=CC=C4
InChI
InChI=1S/C26H22N2O2/c29-25(27-15-3-1-4-16-27)19-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-26(30)28-17-5-2-6-18-28/h1-18H,19-20H2/q+2
InChIKey
VXQQUTGVBDAIPN-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.16812 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.175396 208.4
[M+Na]+ 417.157338 212.3
[M-H]- 393.160844 217.5
[M+NH4]+ 412.201943 214.0
[M+K]+ 433.131278 194.4
[M+H-H2O]+ 377.165380 200.1
[M+HCOO]- 439.166321 225.1
[M+CH3COO]- 453.181971 207.4
[M+Na-2H]- 415.142786 214.4
[M]+ 394.16757142 204.7
[M]- 394.16866858 204.7
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.