CID 205929

Pyridinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))bis(2,3-dimethyl-, dibromide

Structural Information

Molecular Formula
C30H30N2O2
SMILES
CC1=C([N+](=CC=C1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4=CC=CC(=C4C)C)C
InChI
InChI=1S/C30H30N2O2/c1-21-7-5-17-31(23(21)3)19-29(33)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30(34)20-32-18-6-8-22(2)24(32)4/h5-18H,19-20H2,1-4H3/q+2
InChIKey
BJGXHSZECWTBFO-UHFFFAOYSA-N
Compound name
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[4-[4-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.23074 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23802 225.1
[M+Na]+ 473.21996 230.6
[M-H]- 449.22346 235.0
[M+NH4]+ 468.26456 229.5
[M+K]+ 489.19390 212.2
[M+H-H2O]+ 433.22800 216.5
[M+HCOO]- 495.22894 240.4
[M+CH3COO]- 509.24459 224.3
[M+Na-2H]- 471.20541 226.4
[M]+ 450.23019 224.4
[M]- 450.23129 224.4
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.

Patent stripe

No patent data available for this compound.