CID 101421

1,3-dibutylxanthine

Structural Information

Molecular Formula

C₁₃H₂₀N₄O₂

SMILES

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

InChI

InChI=1S/C13H20N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)

InChIKey

HDAPVDGMACVEKL-UHFFFAOYSA-N

Compound name

1,3-dibutyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 126
Patents: 264.15863 Da
Monoisotopic Mass: 2.5
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]+	265.165906	161.9
[M+Na]+	287.147848	173.6
[M-H]-	263.151354	160.7
[M+NH4]+	282.192453	176.3
[M+K]+	303.121788	168.2
[M+H-H2O]+	247.155890	153.4
[M+HCOO]-	309.156831	181.0
[M+CH3COO]-	323.172481	196.3
[M+Na-2H]-	285.133296	165.7
[M]+	264.15808142	167.3
[M]-	264.15917858	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe