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]+ 357.137976 185.4
[M+Na]+ 379.119918 199.9
[M-H]- 355.123424 189.9
[M+NH4]+ 374.164523 197.7
[M+K]+ 395.093858 192.0
[M+H-H2O]+ 339.127960 176.8
[M+HCOO]- 401.128901 200.9
[M+CH3COO]- 415.144551 215.9
[M+Na-2H]- 377.105366 184.2
[M]+ 356.13015142 194.5
[M]- 356.13124858 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.