CID 3047911

1,1'-(4'',beta-phenethylenebis(carbonylmethyl))di-2-picolinium dibromide

Structural Information

Molecular Formula
C24H26N2O2
SMILES
CC1=CC=CC=[N+]1CC(=O)CCC2=CC=C(C=C2)C(=O)C[N+]3=CC=CC=C3C
InChI
InChI=1S/C24H26N2O2/c1-19-7-3-5-15-25(19)17-23(27)14-11-21-9-12-22(13-10-21)24(28)18-26-16-6-4-8-20(26)2/h3-10,12-13,15-16H,11,14,17-18H2,1-2H3/q+2
InChIKey
VDRZBLBVHDYMMU-UHFFFAOYSA-N
Compound name
1-(2-methylpyridin-1-ium-1-yl)-4-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.19943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20671 191.6
[M+Na]+ 397.18865 211.3
[M+NH4]+ 392.23325 200.3
[M+K]+ 413.16259 203.4
[M-H]- 373.19215 200.2
[M+Na-2H]- 395.17410 203.2
[M]+ 374.19888 197.7
[M]- 374.19998 197.7
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.