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 187.7
[M+Na]+ 379.11992 203.9
[M+NH4]+ 374.16452 193.6
[M+K]+ 395.09386 195.7
[M-H]- 355.12342 189.7
[M+Na-2H]- 377.10537 192.8
[M]+ 356.13015 191.1
[M]- 356.13125 191.1
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.