CID 11718338

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

Structural Information

Molecular Formula
C14H9N7O8
SMILES
CC1=NC(=CN1C2=CN(C(=O)NC2=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H9N7O8/c1-7-15-12(21(28)29)6-17(7)11-5-18(14(23)16-13(11)22)9-3-2-8(19(24)25)4-10(9)20(26)27/h2-6H,1H3,(H,16,22,23)
InChIKey
MQWKMUAXPUXXGH-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-5-(2-methyl-4-nitroimidazol-1-yl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.05127 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.05855 188.1
[M+Na]+ 426.04049 192.5
[M-H]- 402.04399 193.6
[M+NH4]+ 421.08509 190.6
[M+K]+ 442.01443 176.4
[M+H-H2O]+ 386.04853 189.3
[M+HCOO]- 448.04947 207.7
[M+CH3COO]- 462.06512 203.4
[M+Na-2H]- 424.02594 198.7
[M]+ 403.05072 182.5
[M]- 403.05182 182.5
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.