CID 13654593

69369-05-7

Structural Information

Molecular Formula

C₈H₁₁N₅O₃

SMILES

C1=NC(=C2C(=N1)N(C(=O)N2)CC(CO)O)N

InChI

InChI=1S/C8H11N5O3/c9-6-5-7(11-3-10-6)13(8(16)12-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,12,16)(H2,9,10,11)

InChIKey

MDSGXPXOVDEBFT-UHFFFAOYSA-N

Compound name

6-amino-9-(2,3-dihydroxypropyl)-7H-purin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 225.08618 Da
Monoisotopic Mass: -2.3
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]+	226.093456	147.1
[M+Na]+	248.075398	157.6
[M-H]-	224.078904	143.5
[M+NH4]+	243.120003	160.6
[M+K]+	264.049338	153.1
[M+H-H2O]+	208.083440	139.5
[M+HCOO]-	270.084381	164.4
[M+CH3COO]-	284.100031	184.0
[M+Na-2H]-	246.060846	152.1
[M]+	225.08563142	146.6
[M]-	225.08672858	146.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.