CID 210791

21622-64-0

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₃

SMILES

CC(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)O

InChI

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

InChIKey

PESRCCQMYJSHAV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 252.12224 Da
Monoisotopic Mass: -0.4
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]+	253.129516	155.6
[M+Na]+	275.111458	168.7
[M-H]-	251.114964	155.3
[M+NH4]+	270.156063	170.6
[M+K]+	291.085398	164.8
[M+H-H2O]+	235.119500	148.0
[M+HCOO]-	297.120441	174.6
[M+CH3COO]-	311.136091	194.7
[M+Na-2H]-	273.096906	158.7
[M]+	252.12169142	161.6
[M]-	252.12278858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe