CID 4048502

4-(4-methylphenyl)-1-(2-(3-nitrophenyl)-2-oxoethyl)pyrimidin-1-ium bromide

Structural Information

Molecular Formula
C19H16N3O3
SMILES
CC1=CC=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H16N3O3/c1-14-5-7-15(8-6-14)18-9-10-21(13-20-18)12-19(23)16-3-2-4-17(11-16)22(24)25/h2-11,13H,12H2,1H3/q+1
InChIKey
YQBZOJXOVSHZDF-UHFFFAOYSA-N
Compound name
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.11917 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12645 182.2
[M+Na]+ 357.10839 187.7
[M-H]- 333.11189 189.5
[M+NH4]+ 352.15299 190.9
[M+K]+ 373.08233 173.1
[M+H-H2O]+ 317.11643 178.0
[M+HCOO]- 379.11737 202.7
[M+CH3COO]- 393.13302 198.9
[M+Na-2H]- 355.09384 190.2
[M]+ 334.11862 179.5
[M]- 334.11972 179.5
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.