CID 135480677

91897-97-1

Structural Information

Molecular Formula

C₉H₁₃N₅O₃

SMILES

CC1=NC2=C(N1COCCO)N=C(NC2=O)N

InChI

InChI=1S/C9H13N5O3/c1-5-11-6-7(12-9(10)13-8(6)16)14(5)4-17-3-2-15/h15H,2-4H2,1H3,(H3,10,12,13,16)

InChIKey

AXHPSYCCNFUSNJ-UHFFFAOYSA-N

Compound name

2-amino-9-(2-hydroxyethoxymethyl)-8-methyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 239.10184 Da
Monoisotopic Mass: -1.5
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]+	240.10912	151.5
[M+Na]+	262.09106	163.2
[M-H]-	238.09456	149.3
[M+NH4]+	257.13566	165.5
[M+K]+	278.06500	158.7
[M+H-H2O]+	222.09910	143.6
[M+HCOO]-	284.10004	171.0
[M+CH3COO]-	298.11569	189.6
[M+Na-2H]-	260.07651	156.8
[M]+	239.10129	154.2
[M]-	239.10239	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe