CID 3010095

Chembl440106

Structural Information

Molecular Formula
C8H13N3O4
SMILES
C1=CN(C(=NC1=O)N)COC(CO)CO
InChI
InChI=1S/C8H13N3O4/c9-8-10-7(14)1-2-11(8)5-15-6(3-12)4-13/h1-2,6,12-13H,3-5H2,(H2,9,10,14)
InChIKey
MPETZNNFLOXYSU-UHFFFAOYSA-N
Compound name
2-amino-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

215.0906 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.09788 144.7
[M+Na]+ 238.07982 152.3
[M-H]- 214.08332 142.9
[M+NH4]+ 233.12442 158.8
[M+K]+ 254.05376 150.2
[M+H-H2O]+ 198.08786 137.2
[M+HCOO]- 260.08880 164.4
[M+CH3COO]- 274.10445 183.9
[M+Na-2H]- 236.06527 149.1
[M]+ 215.09005 144.9
[M]- 215.09115 144.9
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.