CID 980564

7-benzyl-8-(isopentylthio)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula

C₁₈H₂₂N₄O₂S

SMILES

CC(C)CCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O2S/c1-12(2)9-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)

InChIKey

JWAXPMDOAQPNOC-UHFFFAOYSA-N

Compound name

7-benzyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.14636 Da
Monoisotopic Mass: 3.5
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]+	359.153636	185.1
[M+Na]+	381.135578	196.8
[M-H]-	357.139084	187.6
[M+NH4]+	376.180183	196.1
[M+K]+	397.109518	189.3
[M+H-H2O]+	341.143620	176.4
[M+HCOO]-	403.144561	198.1
[M+CH3COO]-	417.160211	195.1
[M+Na-2H]-	379.121026	184.2
[M]+	358.14581142	191.8
[M]-	358.14690858	191.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.