CID 3067313

1-propyl-3-butyl-8-methylxanthine

Structural Information

Molecular Formula

C₁₃H₂₀N₄O₂

SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C

InChI

InChI=1S/C13H20N4O2/c1-4-6-8-16-11-10(14-9(3)15-11)12(18)17(7-5-2)13(16)19/h4-8H2,1-3H3,(H,14,15)

InChIKey

QMRNVBQRDCPVDY-UHFFFAOYSA-N

Compound name

3-butyl-8-methyl-1-propyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 264.15863 Da
Monoisotopic Mass: 3.1
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]+	265.16591	162.2
[M+Na]+	287.14785	174.9
[M-H]-	263.15135	161.4
[M+NH4]+	282.19245	176.9
[M+K]+	303.12179	169.4
[M+H-H2O]+	247.15589	154.1
[M+HCOO]-	309.15683	181.3
[M+CH3COO]-	323.17248	197.5
[M+Na-2H]-	285.13330	165.3
[M]+	264.15808	168.0
[M]-	264.15918	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe