CID 6477210

4-amino-1-[(2s,3s)-2,3-bis(hydroxymethyl)azetidin-1-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C9H14N4O3
SMILES
C1[C@@H]([C@H](N1N2C=CC(=NC2=O)N)CO)CO
InChI
InChI=1S/C9H14N4O3/c10-8-1-2-12(9(16)11-8)13-3-6(4-14)7(13)5-15/h1-2,6-7,14-15H,3-5H2,(H2,10,11,16)/t6-,7-/m1/s1
InChIKey
ABZPCFKWSFLCSF-RNFRBKRXSA-N
Compound name
4-amino-1-[(2S,3S)-2,3-bis(hydroxymethyl)azetidin-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.1066 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11388 152.8
[M+Na]+ 249.09582 159.9
[M-H]- 225.09932 152.6
[M+NH4]+ 244.14042 158.9
[M+K]+ 265.06976 159.6
[M+H-H2O]+ 209.10386 138.6
[M+HCOO]- 271.10480 169.3
[M+CH3COO]- 285.12045 190.7
[M+Na-2H]- 247.08127 155.3
[M]+ 226.10605 159.3
[M]- 226.10715 159.3
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.