CID 512646

1-((2-hydroxyethoxy)methyl)-5-nitrouracil

Structural Information

Molecular Formula
C7H9N3O6
SMILES
C1=C(C(=O)NC(=O)N1COCCO)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O6/c11-1-2-16-4-9-3-5(10(14)15)6(12)8-7(9)13/h3,11H,1-2,4H2,(H,8,12,13)
InChIKey
MNIUNDPUCLSZQM-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

231.04913 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05641 141.7
[M+Na]+ 254.03835 150.5
[M-H]- 230.04185 141.0
[M+NH4]+ 249.08295 155.0
[M+K]+ 270.01229 144.0
[M+H-H2O]+ 214.04639 139.1
[M+HCOO]- 276.04733 163.6
[M+CH3COO]- 290.06298 176.8
[M+Na-2H]- 252.02380 149.9
[M]+ 231.04858 142.1
[M]- 231.04968 142.1
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

patents stripe