CID 2841130

105402-31-1

Structural Information

Molecular Formula
C13H13N3O4
SMILES
CC1=C(C(NC(=O)N1)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C13H13N3O4/c1-7-11(8(2)17)12(15-13(18)14-7)9-4-3-5-10(6-9)16(19)20/h3-6,12H,1-2H3,(H2,14,15,18)
InChIKey
QIUHJWKJZMKSMI-UHFFFAOYSA-N
Compound name
5-acetyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

275.0906 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 159.5
[M+Na]+ 298.07982 171.9
[M+NH4]+ 293.12442 164.7
[M+K]+ 314.05376 170.1
[M-H]- 274.08332 161.5
[M+Na-2H]- 296.06527 164.0
[M]+ 275.09005 161.3
[M]- 275.09115 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.