CID 11276338

1-(4-nitrophenyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H7N3O4
SMILES
C1=CC(=CC=C1N2C=CC(=O)NC2=O)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O4/c14-9-5-6-12(10(15)11-9)7-1-3-8(4-2-7)13(16)17/h1-6H,(H,11,14,15)
InChIKey
IUEJPGLGKJDIRU-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

233.04366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.050936 144.5
[M+Na]+ 256.032878 153.8
[M-H]- 232.036384 148.4
[M+NH4]+ 251.077483 158.0
[M+K]+ 272.006818 145.7
[M+H-H2O]+ 216.040920 140.7
[M+HCOO]- 278.041861 167.8
[M+CH3COO]- 292.057511 180.0
[M+Na-2H]- 254.018326 153.8
[M]+ 233.04311142 142.5
[M]- 233.04420858 142.5
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

patents stripe