CID 3067310

1-allyl-3-butyl-8-methylxanthine

Structural Information

Molecular Formula

C₁₃H₁₈N₄O₂

SMILES

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

InChI

InChI=1S/C13H18N4O2/c1-4-6-8-16-11-10(14-9(3)15-11)12(18)17(7-5-2)13(16)19/h5H,2,4,6-8H2,1,3H3,(H,14,15)

InChIKey

QBFREJBHQYIGDW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 262.14297 Da
Monoisotopic Mass: 2.8
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]+	263.150246	161.0
[M+Na]+	285.132188	174.0
[M-H]-	261.135694	160.2
[M+NH4]+	280.176793	175.7
[M+K]+	301.106128	167.9
[M+H-H2O]+	245.140230	153.0
[M+HCOO]-	307.141171	180.3
[M+CH3COO]-	321.156821	196.8
[M+Na-2H]-	283.117636	164.1
[M]+	262.14242142	166.2
[M]-	262.14351858	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe