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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.