CID 111435

Einecs 272-971-0

Structural Information

Molecular Formula
C10H9N3O4
SMILES
C1=CC=C(C=C1)C2(NC(=CC(=O)N2)[N+](=O)[O-])O
InChI
InChI=1S/C10H9N3O4/c14-9-6-8(13(16)17)11-10(15,12-9)7-4-2-1-3-5-7/h1-6,11,15H,(H,12,14)
InChIKey
MIJZVDMCTOAJTB-UHFFFAOYSA-N
Compound name
2-hydroxy-6-nitro-2-phenyl-1,3-dihydropyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.05931 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06659 147.1
[M+Na]+ 258.04853 153.4
[M-H]- 234.05203 147.5
[M+NH4]+ 253.09313 160.7
[M+K]+ 274.02247 145.0
[M+H-H2O]+ 218.05657 144.4
[M+HCOO]- 280.05751 164.6
[M+CH3COO]- 294.07316 174.6
[M+Na-2H]- 256.03398 155.7
[M]+ 235.05876 139.5
[M]- 235.05986 139.5
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.