CID 4228219

74439-16-0

Structural Information

Molecular Formula
C18H14N3O3
SMILES
C1=CC=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H14N3O3/c22-18(15-6-8-16(9-7-15)21(23)24)12-20-11-10-17(19-13-20)14-4-2-1-3-5-14/h1-11,13H,12H2/q+1
InChIKey
FATLFROXEBSDPX-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10352 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11080 172.5
[M+Na]+ 343.09274 191.2
[M+NH4]+ 338.13734 180.8
[M+K]+ 359.06668 186.2
[M-H]- 319.09624 180.9
[M+Na-2H]- 341.07819 184.5
[M]+ 320.10297 177.9
[M]- 320.10407 177.9
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.