CID 454131

4-amino-1-[(2r,4r)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-pyrimidin-2-one

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2CO[C@H](O2)CO
InChI
InChI=1S/C9H13N3O4/c1-5-2-12(9(14)11-8(5)10)6-4-15-7(3-13)16-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7-/m1/s1
InChIKey
MJGOECXTQVPSJN-RNFRBKRXSA-N
Compound name
4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

227.0906 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 149.0
[M+Na]+ 250.07982 158.1
[M-H]- 226.08332 153.4
[M+NH4]+ 245.12442 162.6
[M+K]+ 266.05376 157.6
[M+H-H2O]+ 210.08786 141.5
[M+HCOO]- 272.08880 168.2
[M+CH3COO]- 286.10445 187.7
[M+Na-2H]- 248.06527 152.4
[M]+ 227.09005 149.5
[M]- 227.09115 149.5
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

patents stripe