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]+ 236.066586 147.1
[M+Na]+ 258.048528 153.4
[M-H]- 234.052034 147.5
[M+NH4]+ 253.093133 160.7
[M+K]+ 274.022468 145.0
[M+H-H2O]+ 218.056570 144.4
[M+HCOO]- 280.057511 164.6
[M+CH3COO]- 294.073161 174.6
[M+Na-2H]- 256.033976 155.7
[M]+ 235.05876142 139.5
[M]- 235.05985858 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.