CID 218659

Brn 0539166

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₃

SMILES

CC(C)(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O

InChI

InChI=1S/C11H16N4O3/c1-11(2,18)5-15-6-12-8-7(15)9(16)14(4)10(17)13(8)3/h6,18H,5H2,1-4H3

InChIKey

WIZRYWWFTQBUAD-UHFFFAOYSA-N

Compound name

7-(2-hydroxy-2-methylpropyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.12224 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]+	253.129516	157.9
[M+Na]+	275.111458	171.5
[M-H]-	251.114964	157.9
[M+NH4]+	270.156063	173.0
[M+K]+	291.085398	167.6
[M+H-H2O]+	235.119500	150.9
[M+HCOO]-	297.120441	176.1
[M+CH3COO]-	311.136091	194.2
[M+Na-2H]-	273.096906	163.0
[M]+	252.12169142	163.9
[M]-	252.12278858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe