CID 135425129

9-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-1h-purin-6-one

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₃

SMILES

C1=NC2=C(C(=O)N1)N=CN2CC=C(CO)CO

InChI

InChI=1S/C10H12N4O3/c15-3-7(4-16)1-2-14-6-13-8-9(14)11-5-12-10(8)17/h1,5-6,15-16H,2-4H2,(H,11,12,17)

InChIKey

DRNVRQDISOXEPR-UHFFFAOYSA-N

Compound name

9-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 236.09094 Da
Monoisotopic Mass: -1.4
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]+	237.098216	151.5
[M+Na]+	259.080158	161.4
[M-H]-	235.083664	147.6
[M+NH4]+	254.124763	164.8
[M+K]+	275.054098	156.2
[M+H-H2O]+	219.088200	143.6
[M+HCOO]-	281.089141	167.9
[M+CH3COO]-	295.104791	182.5
[M+Na-2H]-	257.065606	156.5
[M]+	236.09039142	152.1
[M]-	236.09148858	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.