CID 90486695

1-(2-(3,4-dimethoxyphenyl)-2-oxoethyl)(1,10)phenanthrolin-1-ium bromide

Structural Information

Molecular Formula
C22H19N2O3
SMILES
COC1=C(C=C(C=C1)C(=O)C[N+]2=CC=CC3=C2C4=C(C=CC=N4)C=C3)OC
InChI
InChI=1S/C22H19N2O3/c1-26-19-10-9-17(13-20(19)27-2)18(25)14-24-12-4-6-16-8-7-15-5-3-11-23-21(15)22(16)24/h3-13H,14H2,1-2H3/q+1
InChIKey
UTFGWHPDTZJRBW-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.13956 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14684 190.5
[M+Na]+ 382.12878 199.5
[M-H]- 358.13228 196.8
[M+NH4]+ 377.17338 201.6
[M+K]+ 398.10272 188.3
[M+H-H2O]+ 342.13682 181.6
[M+HCOO]- 404.13776 208.9
[M+CH3COO]- 418.15341 210.6
[M+Na-2H]- 380.11423 199.2
[M]+ 359.13901 194.7
[M]- 359.14011 194.7
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.