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 185.5
[M+Na]+ 381.13558 199.4
[M-H]- 357.13908 190.1
[M+NH4]+ 376.18018 197.7
[M+K]+ 397.10952 192.7
[M+H-H2O]+ 341.14362 177.1
[M+HCOO]- 403.14456 199.8
[M+CH3COO]- 417.16021 217.5
[M+Na-2H]- 379.12103 183.5
[M]+ 358.14581 194.9
[M]- 358.14691 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.