CID 11716783

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

Structural Information

Molecular Formula
C10H5N5O8
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(C(=O)NC2=O)[N+](=O)[O-]
InChI
InChI=1S/C10H5N5O8/c16-9-8(15(22)23)4-12(10(17)11-9)6-2-1-5(13(18)19)3-7(6)14(20)21/h1-4H,(H,11,16,17)
InChIKey
SMEHIFLJKGWELL-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.01382 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02110 165.9
[M+Na]+ 346.00304 171.2
[M-H]- 322.00654 169.8
[M+NH4]+ 341.04764 179.1
[M+K]+ 361.97698 156.2
[M+H-H2O]+ 306.01108 169.0
[M+HCOO]- 368.01202 187.9
[M+CH3COO]- 382.02767 188.2
[M+Na-2H]- 343.98849 177.2
[M]+ 323.01327 160.3
[M]- 323.01437 160.3
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.