CID 490679

6-amino-3-[(2s,3s)-2,3-bis(hydroxymethyl)azetidin-1-yl]-1,6-dihydropyrimidin-2-one

Structural Information

Molecular Formula
C9H16N4O3
SMILES
C1[C@@H]([C@H](N1N2C=CC(NC2=O)N)CO)CO
InChI
InChI=1S/C9H16N4O3/c10-8-1-2-12(9(16)11-8)13-3-6(4-14)7(13)5-15/h1-2,6-8,14-15H,3-5,10H2,(H,11,16)/t6-,7-,8?/m1/s1
InChIKey
VOCOGDSEOGRAMO-GCJDJSOWSA-N
Compound name
6-amino-3-[(2S,3S)-2,3-bis(hydroxymethyl)azetidin-1-yl]-1,6-dihydropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.12224 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.12952 156.4
[M+Na]+ 251.11146 161.1
[M-H]- 227.11496 154.2
[M+NH4]+ 246.15606 161.5
[M+K]+ 267.08540 160.6
[M+H-H2O]+ 211.11950 142.5
[M+HCOO]- 273.12044 168.7
[M+CH3COO]- 287.13609 189.3
[M+Na-2H]- 249.09691 156.5
[M]+ 228.12169 158.5
[M]- 228.12279 158.5
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.