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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 186.3
[M+Na]+ 379.11992 201.2
[M+NH4]+ 374.16452 191.7
[M+K]+ 395.09386 194.0
[M-H]- 355.12342 187.5
[M+Na-2H]- 377.10537 190.9
[M]+ 356.13015 189.2
[M]- 356.13125 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

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No patent data available for this compound.