CID 45051067

1-(2-(1,1'-biphenyl)-4-yl-2-oxoethyl)(1,10)phenanthrolin-1-ium bromide

Structural Information

Molecular Formula
C26H19N2O
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C[N+]3=CC=CC4=C3C5=C(C=CC=N5)C=C4
InChI
InChI=1S/C26H19N2O/c29-24(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-28-17-5-9-23-15-14-22-8-4-16-27-25(22)26(23)28/h1-17H,18H2/q+1
InChIKey
HEKXTYOJUZRRPO-UHFFFAOYSA-N
Compound name
2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.14975 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15703 198.1
[M+Na]+ 398.13897 205.7
[M-H]- 374.14247 206.4
[M+NH4]+ 393.18357 207.4
[M+K]+ 414.11291 191.7
[M+H-H2O]+ 358.14701 187.4
[M+HCOO]- 420.14795 215.6
[M+CH3COO]- 434.16360 206.5
[M+Na-2H]- 396.12442 207.0
[M]+ 375.14920 197.4
[M]- 375.15030 197.4
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.