CID 11536622

1-(2,4-dinitrophenyl)-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H8N4O6
SMILES
CC1=CN(C(=O)NC1=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H8N4O6/c1-6-5-13(11(17)12-10(6)16)8-3-2-7(14(18)19)4-9(8)15(20)21/h2-5H,1H3,(H,12,16,17)
InChIKey
NWRHGJORLGECFA-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.04437 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05165 159.2
[M+Na]+ 315.03359 167.2
[M-H]- 291.03709 163.5
[M+NH4]+ 310.07819 169.2
[M+K]+ 331.00753 155.3
[M+H-H2O]+ 275.04163 159.3
[M+HCOO]- 337.04257 182.1
[M+CH3COO]- 351.05822 187.7
[M+Na-2H]- 313.01904 168.5
[M]+ 292.04382 156.3
[M]- 292.04492 156.3
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.