CID 15623418

Chembl379526

Structural Information

Molecular Formula
C8H11N3O7
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O7/c12-2-5(3-13)18-4-10-1-6(11(16)17)7(14)9-8(10)15/h1,5,12-13H,2-4H2,(H,9,14,15)
InChIKey
QFYNDFMNDNTZAN-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroxypropan-2-yloxymethyl)-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.0597 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06698 148.2
[M+Na]+ 284.04892 155.5
[M-H]- 260.05242 146.0
[M+NH4]+ 279.09352 159.3
[M+K]+ 300.02286 149.2
[M+H-H2O]+ 244.05696 145.5
[M+HCOO]- 306.05790 167.4
[M+CH3COO]- 320.07355 180.4
[M+Na-2H]- 282.03437 154.6
[M]+ 261.05915 147.8
[M]- 261.06025 147.8
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.