CID 49767981

1-(2,4-dinitrophenyl)-3-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H8N4O6
SMILES
CN1C(=O)C=CN(C1=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H8N4O6/c1-12-10(16)4-5-13(11(12)17)8-3-2-7(14(18)19)6-9(8)15(20)21/h2-6H,1H3
InChIKey
KLPFXQYPHRJXJO-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-3-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.04437 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05165 159.8
[M+Na]+ 315.03359 168.2
[M-H]- 291.03709 165.3
[M+NH4]+ 310.07819 170.4
[M+K]+ 331.00753 157.1
[M+H-H2O]+ 275.04163 159.5
[M+HCOO]- 337.04257 184.0
[M+CH3COO]- 351.05822 190.4
[M+Na-2H]- 313.01904 169.3
[M]+ 292.04382 158.6
[M]- 292.04492 158.6
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.