CID 3459160

96654-24-9

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

CCN1C(=O)C2=C(N=CN2)N(C1=O)CC(C)C

InChI

InChI=1S/C11H16N4O2/c1-4-14-10(16)8-9(13-6-12-8)15(11(14)17)5-7(2)3/h6-7H,4-5H2,1-3H3,(H,12,13)

InChIKey

RTMKNPYNLRYIDB-UHFFFAOYSA-N

Compound name

1-ethyl-3-(2-methylpropyl)-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 236.12732 Da
Monoisotopic Mass: 1.8
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]+	237.13460	152.9
[M+Na]+	259.11654	166.1
[M+NH4]+	254.16114	158.3
[M+K]+	275.09048	162.9
[M-H]-	235.12004	151.3
[M+Na-2H]-	257.10199	156.6
[M]+	236.12677	154.1
[M]-	236.12787	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe