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 177.5
[M+Na]+ 343.09274 182.5
[M-H]- 319.09624 184.5
[M+NH4]+ 338.13734 186.4
[M+K]+ 359.06668 168.0
[M+H-H2O]+ 303.10078 173.3
[M+HCOO]- 365.10172 198.3
[M+CH3COO]- 379.11737 195.0
[M+Na-2H]- 341.07819 186.6
[M]+ 320.10297 174.0
[M]- 320.10407 174.0
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.