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 201.0
[M+Na]+ 397.18865 206.0
[M-H]- 373.19215 207.7
[M+NH4]+ 392.23325 208.7
[M+K]+ 413.16259 188.9
[M+H-H2O]+ 357.19669 194.5
[M+HCOO]- 419.19763 217.9
[M+CH3COO]- 433.21328 207.3
[M+Na-2H]- 395.17410 205.6
[M]+ 374.19888 200.2
[M]- 374.19998 200.2
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.