CID 11715479

1-(3-hydroxypropyl)-5-nitro-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C7H9N3O5
SMILES
C1=C(C(=O)NC(=O)N1CCCO)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O5/c11-3-1-2-9-4-5(10(14)15)6(12)8-7(9)13/h4,11H,1-3H2,(H,8,12,13)
InChIKey
XPLBINGROHOPFY-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropyl)-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.05421 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06149 139.4
[M+Na]+ 238.04343 148.4
[M-H]- 214.04693 138.7
[M+NH4]+ 233.08803 153.4
[M+K]+ 254.01737 141.4
[M+H-H2O]+ 198.05147 137.1
[M+HCOO]- 260.05241 161.1
[M+CH3COO]- 274.06806 174.5
[M+Na-2H]- 236.02888 147.3
[M]+ 215.05366 138.4
[M]- 215.05476 138.4
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.