CID 11653336

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

Structural Information

Molecular Formula
C10H5BrN4O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C10H5BrN4O6/c11-6-4-13(10(17)12-9(6)16)7-2-1-5(14(18)19)3-8(7)15(20)21/h1-4H,(H,12,16,17)
InChIKey
NYCKHKOWDVXNFH-UHFFFAOYSA-N
Compound name
5-bromo-1-(2,4-dinitrophenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.93924 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.94652 163.6
[M+Na]+ 378.92846 173.9
[M-H]- 354.93196 170.0
[M+NH4]+ 373.97306 174.8
[M+K]+ 394.90240 154.5
[M+H-H2O]+ 338.93650 168.4
[M+HCOO]- 400.93744 184.1
[M+CH3COO]- 414.95309 194.4
[M+Na-2H]- 376.91391 173.7
[M]+ 355.93869 179.6
[M]- 355.93979 179.6
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

No patent data available for this compound.