CID 4193695

8-(isopropylthio)-1,3-dimethyl-7-(4-me-benzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SC(C)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H22N4O2S/c1-11(2)25-17-19-15-14(16(23)21(5)18(24)20(15)4)22(17)10-13-8-6-12(3)7-9-13/h6-9,11H,10H2,1-5H3
InChIKey
LZNBKGLVEIORAI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.14636 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.153636 185.5
[M+Na]+ 381.135578 199.4
[M-H]- 357.139084 190.1
[M+NH4]+ 376.180183 197.7
[M+K]+ 397.109518 192.7
[M+H-H2O]+ 341.143620 177.1
[M+HCOO]- 403.144561 199.8
[M+CH3COO]- 417.160211 217.5
[M+Na-2H]- 379.121026 183.5
[M]+ 358.14581142 194.9
[M]- 358.14690858 194.9
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.