CID 135491492

Chembl190375

Structural Information

Molecular Formula

C₉H₁₁N₃O₃

SMILES

C1=CNC2=NC(=O)N(C=C21)COCCO

InChI

InChI=1S/C9H11N3O3/c13-3-4-15-6-12-5-7-1-2-10-8(7)11-9(12)14/h1-2,5,13H,3-4,6H2,(H,10,11,14)

InChIKey

ICKQLHYSPHQFLB-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 209.08005 Da
Monoisotopic Mass: -1.3
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	141.8
[M+Na]+	232.06927	152.6
[M-H]-	208.07277	140.5
[M+NH4]+	227.11387	158.4
[M+K]+	248.04321	148.7
[M+H-H2O]+	192.07731	134.3
[M+HCOO]-	254.07825	162.2
[M+CH3COO]-	268.09390	179.4
[M+Na-2H]-	230.05472	149.1
[M]+	209.07950	144.8
[M]-	209.08060	144.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.