CID 451444

4-amino-1-[(2r,4r)-2-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-4-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C9H11N3O4
SMILES
C1=CN(C(=O)N=C1N)[C@H]2C3C(O3)[C@H](O2)CO
InChI
InChI=1S/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(16-7)4(3-13)15-8/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6?,7?,8-/m1/s1
InChIKey
WIPSIZKSUXRXHP-AYZDMWBASA-N
Compound name
4-amino-1-[(2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 150.9
[M+Na]+ 248.06417 163.1
[M-H]- 224.06767 157.1
[M+NH4]+ 243.10877 161.2
[M+K]+ 264.03811 160.2
[M+H-H2O]+ 208.07221 143.9
[M+HCOO]- 270.07315 169.6
[M+CH3COO]- 284.08880 163.4
[M+Na-2H]- 246.04962 155.9
[M]+ 225.07440 155.5
[M]- 225.07550 155.5
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.