CID 978594

3-methyl-8-[(3-methylbenzyl)sulfanyl]-7-(2-methyl-2-propenyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula

C₁₈H₂₀N₄O₂S

SMILES

CC1=CC(=CC=C1)CSC2=NC3=C(N2CC(=C)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H20N4O2S/c1-11(2)9-22-14-15(21(4)17(24)20-16(14)23)19-18(22)25-10-13-7-5-6-12(3)8-13/h5-8H,1,9-10H2,2-4H3,(H,20,23,24)

InChIKey

CHLJKPRASCPVIL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.1307 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]+	357.137976	184.9
[M+Na]+	379.119918	197.8
[M-H]-	355.123424	187.8
[M+NH4]+	374.164523	196.1
[M+K]+	395.093858	189.6
[M+H-H2O]+	339.127960	176.6
[M+HCOO]-	401.128901	198.0
[M+CH3COO]-	415.144551	195.2
[M+Na-2H]-	377.105366	183.2
[M]+	356.13015142	191.4
[M]-	356.13124858	191.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.