CID 355458

Nsc609076

Structural Information

Molecular Formula

C₉H₁₁N₃O₃

SMILES

C1C2C(CO2)OC1N3C=CC(=NC3=O)N

InChI

InChI=1S/C9H11N3O3/c10-7-1-2-12(9(13)11-7)8-3-5-6(15-8)4-14-5/h1-2,5-6,8H,3-4H2,(H2,10,11,13)

InChIKey

MOOPEYFCYHHCPD-UHFFFAOYSA-N

Compound name

4-amino-1-(2,6-dioxabicyclo[3.2.0]heptan-3-yl)pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 209.08005 Da
Monoisotopic Mass: -1.2
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]+	210.08733	136.3
[M+Na]+	232.06927	143.9
[M-H]-	208.07277	142.3
[M+NH4]+	227.11387	145.8
[M+K]+	248.04321	147.1
[M+H-H2O]+	192.07731	124.0
[M+HCOO]-	254.07825	154.9
[M+CH3COO]-	268.09390	189.5
[M+Na-2H]-	230.05472	142.3
[M]+	209.07950	145.3
[M]-	209.08060	145.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.