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 184.9
[M+Na]+ 379.11992 197.8
[M-H]- 355.12342 187.8
[M+NH4]+ 374.16452 196.1
[M+K]+ 395.09386 189.6
[M+H-H2O]+ 339.12796 176.6
[M+HCOO]- 401.12890 198.0
[M+CH3COO]- 415.14455 195.2
[M+Na-2H]- 377.10537 183.2
[M]+ 356.13015 191.4
[M]- 356.13125 191.4
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.

Patent stripe

No patent data available for this compound.