CID 169316

1-methyl-3-butylxanthine

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂

SMILES

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

InChI

InChI=1S/C10H14N4O2/c1-3-4-5-14-8-7(11-6-12-8)9(15)13(2)10(14)16/h6H,3-5H2,1-2H3,(H,11,12)

InChIKey

KYWKJKVQLGANBH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 104
Patents: 222.11168 Da
Monoisotopic Mass: 1.3
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]+	223.118956	148.4
[M+Na]+	245.100898	161.5
[M-H]-	221.104404	147.7
[M+NH4]+	240.145503	164.5
[M+K]+	261.074838	156.7
[M+H-H2O]+	205.108940	140.5
[M+HCOO]-	267.109881	168.5
[M+CH3COO]-	281.125531	187.4
[M+Na-2H]-	243.086346	153.8
[M]+	222.11113142	152.8
[M]-	222.11222858	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe