CID 979685

1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-prop-2-enylpurine-2,6-dione

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CC1=CC=C(C=C1)CSC2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H20N4O2S/c1-5-10-22-14-15(20(3)18(24)21(4)16(14)23)19-17(22)25-11-13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKey
PWYFJZPNVHBTBA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 185.4
[M+Na]+ 379.11992 199.9
[M-H]- 355.12342 189.9
[M+NH4]+ 374.16452 197.7
[M+K]+ 395.09386 192.0
[M+H-H2O]+ 339.12796 176.8
[M+HCOO]- 401.12890 200.9
[M+CH3COO]- 415.14455 215.9
[M+Na-2H]- 377.10537 184.2
[M]+ 356.13015 194.5
[M]- 356.13125 194.5
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.