CID 23617137

Methyldihydrouric acid

Structural Information

Molecular Formula

C₆H₆N₄O₃

SMILES

CN1C2C(=NC(=O)N2)C(=O)NC1=O

InChI

InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h3H,1H3,(H,8,12)(H,9,11,13)

InChIKey

MMZXKYHDZDOYOG-UHFFFAOYSA-N

Compound name

3-methyl-4,9-dihydropurine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.04399 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]+	183.051266	138.7
[M+Na]+	205.033208	149.2
[M-H]-	181.036714	135.8
[M+NH4]+	200.077813	154.9
[M+K]+	221.007148	145.4
[M+H-H2O]+	165.041250	131.7
[M+HCOO]-	227.042191	153.2
[M+CH3COO]-	241.057841	175.7
[M+Na-2H]-	203.018656	141.7
[M]+	182.04344142	134.9
[M]-	182.04453858	134.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.