CID 451895

114563-61-0

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₄

SMILES

CNC1=NC(=O)N(C=C1)[C@H]2C3C(O3)[C@H](O2)CO

InChI

InChI=1S/C10H13N3O4/c1-11-6-2-3-13(10(15)12-6)9-8-7(17-8)5(4-14)16-9/h2-3,5,7-9,14H,4H2,1H3,(H,11,12,15)/t5-,7?,8?,9-/m1/s1

InChIKey

DRINUVQKAMXVHC-WFXDJJTDSA-N

Compound name

1-[(2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-(methylamino)pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 239.0906 Da
Monoisotopic Mass: -1.8
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]+	240.097876	155.4
[M+Na]+	262.079818	167.2
[M-H]-	238.083324	161.9
[M+NH4]+	257.124423	165.4
[M+K]+	278.053758	164.4
[M+H-H2O]+	222.087860	148.1
[M+HCOO]-	284.088801	174.4
[M+CH3COO]-	298.104451	194.2
[M+Na-2H]-	260.065266	160.8
[M]+	239.09005142	161.2
[M]-	239.09114858	161.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.