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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 185.5
[M+Na]+ 379.11992 198.9
[M-H]- 355.12342 188.4
[M+NH4]+ 374.16452 197.0
[M+K]+ 395.09386 190.2
[M+H-H2O]+ 339.12796 177.1
[M+HCOO]- 401.12890 199.7
[M+CH3COO]- 415.14455 196.0
[M+Na-2H]- 377.10537 184.8
[M]+ 356.13015 192.5
[M]- 356.13125 192.5
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.