CID 980564

7-benzyl-8-(isopentylthio)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CC(C)CCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H22N4O2S/c1-12(2)9-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)
InChIKey
JWAXPMDOAQPNOC-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.14636 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 185.1
[M+Na]+ 381.13558 196.8
[M-H]- 357.13908 187.6
[M+NH4]+ 376.18018 196.1
[M+K]+ 397.10952 189.3
[M+H-H2O]+ 341.14362 176.4
[M+HCOO]- 403.14456 198.1
[M+CH3COO]- 417.16021 195.1
[M+Na-2H]- 379.12103 184.2
[M]+ 358.14581 191.8
[M]- 358.14691 191.8
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.