CID 135538666

83470-65-9

Structural Information

Molecular Formula

C₉H₁₃N₅O₃

SMILES

C1=NC2=C(N1CC(CCO)O)N=C(NC2=O)N

InChI

InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)3-5(16)1-2-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)

InChIKey

BOVGCIHOTQTZKJ-UHFFFAOYSA-N

Compound name

2-amino-9-(2,4-dihydroxybutyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 239.10184 Da
Monoisotopic Mass: -2.1
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	151.4
[M+Na]+	262.09106	161.5
[M-H]-	238.09456	147.7
[M+NH4]+	257.13566	164.4
[M+K]+	278.06500	156.8
[M+H-H2O]+	222.09910	143.6
[M+HCOO]-	284.10004	168.4
[M+CH3COO]-	298.11569	187.0
[M+Na-2H]-	260.07651	155.9
[M]+	239.10129	151.3
[M]-	239.10239	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe