CID 218657

41011-02-3

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₃

SMILES

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

InChI

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

InChIKey

FVYWRRDRUXVGII-UHFFFAOYSA-N

Compound name

7-(2-hydroxybutyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 252.12224 Da
Monoisotopic Mass: -0.2
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]+	253.12952	156.5
[M+Na]+	275.11146	169.5
[M+NH4]+	270.15606	161.3
[M+K]+	291.08540	167.1
[M-H]-	251.11496	154.5
[M+Na-2H]-	273.09691	159.4
[M]+	252.12169	157.5
[M]-	252.12279	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe