CID 218667

3-butylxanthine

Structural Information

Molecular Formula

C₉H₁₂N₄O₂

SMILES

CCCCN1C2=C(C(=O)NC1=O)NC=N2

InChI

InChI=1S/C9H12N4O2/c1-2-3-4-13-7-6(10-5-11-7)8(14)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,14,15)

InChIKey

RDIDOICNEQWODO-UHFFFAOYSA-N

Compound name

3-butyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 208.09602 Da
Monoisotopic Mass: 0.8
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]+	209.10330	144.5
[M+Na]+	231.08524	157.4
[M+NH4]+	226.12984	149.9
[M+K]+	247.05918	154.0
[M-H]-	207.08874	142.5
[M+Na-2H]-	229.07069	148.6
[M]+	208.09547	145.4
[M]-	208.09657	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe