CID 154699821

Ns00117551

Structural Information

Molecular Formula

C₁₂H₁₂N₄O₄

SMILES

CN1C(=O)C2=C(N=C(N2)CO)N(C1=O)CC3=CC=CO3

InChI

InChI=1S/C12H12N4O4/c1-15-11(18)9-10(14-8(6-17)13-9)16(12(15)19)5-7-3-2-4-20-7/h2-4,17H,5-6H2,1H3,(H,13,14)

InChIKey

NLBADGJGOKIEHT-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethyl)-8-(hydroxymethyl)-1-methyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 276.08585 Da
Monoisotopic Mass: -0.6
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]+	277.093126	158.8
[M+Na]+	299.075068	172.2
[M-H]-	275.078574	161.8
[M+NH4]+	294.119673	172.2
[M+K]+	315.049008	168.1
[M+H-H2O]+	259.083110	151.2
[M+HCOO]-	321.084051	178.4
[M+CH3COO]-	335.099701	171.4
[M+Na-2H]-	297.060516	161.9
[M]+	276.08530142	164.3
[M]-	276.08639858	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.