CID 135474219

Chembl103834

Structural Information

Molecular Formula
C8H13N5O4
SMILES
C(CCO)CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]
InChI
InChI=1S/C8H13N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H4,9,10,11,12,15)
InChIKey
DTLKXAXBNAYURJ-UHFFFAOYSA-N
Compound name
2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.09676 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10404 147.1
[M+Na]+ 266.08598 153.7
[M-H]- 242.08948 145.7
[M+NH4]+ 261.13058 159.1
[M+K]+ 282.05992 146.1
[M+H-H2O]+ 226.09402 143.9
[M+HCOO]- 288.09496 169.5
[M+CH3COO]- 302.11061 185.9
[M+Na-2H]- 264.07143 154.6
[M]+ 243.09621 143.3
[M]- 243.09731 143.3
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.