CID 13245507

4-amino-1-[(1r,3r,4s,7r)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1,2-dihydropyrimidin-2-one

Structural Information

Molecular Formula
C9H11N3O4
SMILES
C1[C@@H]2[C@H]([C@H](O1)[C@@H](O2)N3C=CC(=NC3=O)N)O
InChI
InChI=1S/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(13)4(16-8)3-15-7/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7+,8-/m1/s1
InChIKey
KFZNTIYBDGWGGU-CCXZUQQUSA-N
Compound name
4-amino-1-[(1R,3R,4S,7R)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.07495 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08223 144.4
[M+Na]+ 248.06417 154.0
[M-H]- 224.06767 148.5
[M+NH4]+ 243.10877 161.5
[M+K]+ 264.03811 153.5
[M+H-H2O]+ 208.07221 138.7
[M+HCOO]- 270.07315 162.6
[M+CH3COO]- 284.08880 157.3
[M+Na-2H]- 246.04962 148.4
[M]+ 225.07440 145.3
[M]- 225.07550 145.3
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.