CID 14566656

128039-16-7

Structural Information

Molecular Formula
C11H9N3O4
SMILES
CN1C(=O)C=CN(C1=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O4/c1-12-10(15)6-7-13(11(12)16)8-2-4-9(5-3-8)14(17)18/h2-7H,1H3
InChIKey
JMUIGDDANPOGBL-UHFFFAOYSA-N
Compound name
3-methyl-1-(4-nitrophenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.05931 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06659 149.1
[M+Na]+ 270.04853 159.3
[M-H]- 246.05203 154.5
[M+NH4]+ 265.09313 163.0
[M+K]+ 286.02247 151.8
[M+H-H2O]+ 230.05657 145.0
[M+HCOO]- 292.05751 173.5
[M+CH3COO]- 306.07316 186.9
[M+Na-2H]- 268.03398 157.5
[M]+ 247.05876 149.6
[M]- 247.05986 149.6
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.