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]+ 359.15364 187.7
[M+Na]+ 381.13558 203.5
[M+NH4]+ 376.18018 193.7
[M+K]+ 397.10952 196.2
[M-H]- 357.13908 189.8
[M+Na-2H]- 379.12103 192.7
[M]+ 358.14581 191.1
[M]- 358.14691 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.