CID 5761207

7-[(e)-but-2-enyl]-3-methyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione

Structural Information

Molecular Formula

C₁₈H₂₀N₄O₂S

SMILES

C/C=C/CN1C2=C(N=C1SCC3=CC=CC(=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H20N4O2S/c1-4-5-9-22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-13-8-6-7-12(2)10-13/h4-8,10H,9,11H2,1-3H3,(H,20,23,24)/b5-4+

InChIKey

SZMSXONHBHWGLI-SNAWJCMRSA-N

Compound name

7-[(E)-but-2-enyl]-3-methyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.1307 Da
Monoisotopic Mass: 3.1
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]+	357.137976	185.5
[M+Na]+	379.119918	198.9
[M-H]-	355.123424	188.4
[M+NH4]+	374.164523	197.0
[M+K]+	395.093858	190.2
[M+H-H2O]+	339.127960	177.1
[M+HCOO]-	401.128901	199.7
[M+CH3COO]-	415.144551	196.0
[M+Na-2H]-	377.105366	184.8
[M]+	356.13015142	192.5
[M]-	356.13124858	192.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.