CID 939537

8-(ethylthio)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H20N4O2S
SMILES
CCSC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H20N4O2S/c1-5-24-16-18-14-13(15(22)20(4)17(23)19(14)3)21(16)10-12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3
InChIKey
HEVDQVRNRUZITJ-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13798 181.8
[M+Na]+ 367.11992 196.5
[M-H]- 343.12342 186.5
[M+NH4]+ 362.16452 194.7
[M+K]+ 383.09386 189.4
[M+H-H2O]+ 327.12796 173.3
[M+HCOO]- 389.12890 197.5
[M+CH3COO]- 403.14455 193.6
[M+Na-2H]- 365.10537 181.1
[M]+ 344.13015 191.3
[M]- 344.13125 191.3
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.