CID 135446902

Chembl350616

Structural Information

Molecular Formula

C₉H₁₂N₄O₄

SMILES

C1=NC2=C(C(=O)N1)N=CN2COC(CO)CO

InChI

InChI=1S/C9H12N4O4/c14-1-6(2-15)17-5-13-4-12-7-8(13)10-3-11-9(7)16/h3-4,6,14-15H,1-2,5H2,(H,10,11,16)

InChIKey

INKMBQHLIDNGHQ-UHFFFAOYSA-N

Compound name

9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 240.08586 Da
Monoisotopic Mass: -2.0
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]+	241.09314	149.6
[M+Na]+	263.07508	159.4
[M-H]-	239.07858	145.8
[M+NH4]+	258.11968	162.7
[M+K]+	279.04902	155.6
[M+H-H2O]+	223.08312	141.6
[M+HCOO]-	285.08406	166.4
[M+CH3COO]-	299.09971	183.2
[M+Na-2H]-	261.06053	155.3
[M]+	240.08531	152.1
[M]-	240.08641	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe