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

4
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

patents stripe