CID 45051215

1-(2-(3,4-dimethoxyphenyl)-2-oxoethyl)-4-(4-pyridinyl)pyridinium bromide

Structural Information

Molecular Formula
C20H19N2O3
SMILES
COC1=C(C=C(C=C1)C(=O)C[N+]2=CC=C(C=C2)C3=CC=NC=C3)OC
InChI
InChI=1S/C20H19N2O3/c1-24-19-4-3-17(13-20(19)25-2)18(23)14-22-11-7-16(8-12-22)15-5-9-21-10-6-15/h3-13H,14H2,1-2H3/q+1
InChIKey
ORFSRNRMVWWRBO-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.13956 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14684 183.7
[M+Na]+ 358.12878 190.8
[M-H]- 334.13228 191.0
[M+NH4]+ 353.17338 193.6
[M+K]+ 374.10272 180.6
[M+H-H2O]+ 318.13682 174.9
[M+HCOO]- 380.13776 203.7
[M+CH3COO]- 394.15341 204.1
[M+Na-2H]- 356.11423 189.8
[M]+ 335.13901 185.6
[M]- 335.14011 185.6
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.