CID 11630502

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

Structural Information

Molecular Formula
C10H6N4O6
SMILES
C1=CC(=CC=C1N2C=C(C(=O)NC2=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H6N4O6/c15-9-8(14(19)20)5-12(10(16)11-9)6-1-3-7(4-2-6)13(17)18/h1-5H,(H,11,15,16)
InChIKey
CYAAFLGWAUCWEF-UHFFFAOYSA-N
Compound name
5-nitro-1-(4-nitrophenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

278.02875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.03603 154.5
[M+Na]+ 301.01797 162.0
[M-H]- 277.02147 158.5
[M+NH4]+ 296.06257 164.6
[M+K]+ 316.99191 150.3
[M+H-H2O]+ 261.02601 154.5
[M+HCOO]- 323.02695 177.7
[M+CH3COO]- 337.04260 183.6
[M+Na-2H]- 299.00342 164.8
[M]+ 278.02820 150.9
[M]- 278.02930 150.9
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