CID 3120045

8-(benzylsulfanyl)-7-hexyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula

C₁₉H₂₄N₄O₂S

SMILES

CCCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C19H24N4O2S/c1-3-4-5-9-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,21,24,25)

InChIKey

XXMDNQMPHOKBSZ-UHFFFAOYSA-N

Compound name

8-benzylsulfanyl-7-hexyl-3-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.162 Da
Monoisotopic Mass: 4.0
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]+	373.169276	189.4
[M+Na]+	395.151218	201.1
[M-H]-	371.154724	191.6
[M+NH4]+	390.195823	199.9
[M+K]+	411.125158	192.8
[M+H-H2O]+	355.159260	180.3
[M+HCOO]-	417.160201	203.1
[M+CH3COO]-	431.175851	199.0
[M+Na-2H]-	393.136666	188.9
[M]+	372.16145142	196.9
[M]-	372.16254858	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.