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

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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 187.1
[M+Na]+ 379.11992 202.5
[M+NH4]+ 374.16452 192.7
[M+K]+ 395.09386 194.4
[M-H]- 355.12342 188.6
[M+Na-2H]- 377.10537 192.0
[M]+ 356.13015 190.2
[M]- 356.13125 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.