CID 135480727

Schembl3241464

Structural Information

Molecular Formula

C₉H₁₃N₅O₃

SMILES

CC(CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C9H13N5O3/c1-5(2-15)17-4-14-3-11-6-7(14)12-9(10)13-8(6)16/h3,5,15H,2,4H2,1H3,(H3,10,12,13,16)

InChIKey

UNWIIRHTNRPNHU-UHFFFAOYSA-N

Compound name

2-amino-9-(1-hydroxypropan-2-yloxymethyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
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	151.0
[M+Na]+	262.09106	161.4
[M-H]-	238.09456	148.5
[M+NH4]+	257.13566	164.6
[M+K]+	278.06500	157.5
[M+H-H2O]+	222.09910	142.9
[M+HCOO]-	284.10004	169.5
[M+CH3COO]-	298.11569	189.2
[M+Na-2H]-	260.07651	155.9
[M]+	239.10129	152.7
[M]-	239.10239	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe