CID 135480760

Chembl349535

Structural Information

Molecular Formula

C₈H₁₁N₅O₄

SMILES

C1=NC2=C(N1OCC(CO)O)N=C(NC2=O)N

InChI

InChI=1S/C8H11N5O4/c9-8-11-6-5(7(16)12-8)10-3-13(6)17-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16)

InChIKey

ARGAGMONNGMNFI-UHFFFAOYSA-N

Compound name

2-amino-9-(2,3-dihydroxypropoxy)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 241.0811 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]+	242.08838	149.0
[M+Na]+	264.07032	159.2
[M-H]-	240.07382	145.4
[M+NH4]+	259.11492	161.7
[M+K]+	280.04426	155.4
[M+H-H2O]+	224.07836	141.2
[M+HCOO]-	286.07930	166.5
[M+CH3COO]-	300.09495	186.4
[M+Na-2H]-	262.05577	154.1
[M]+	241.08055	149.9
[M]-	241.08165	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe