CID 3111693

328069-60-9

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CC(C)N1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H22N4O2S/c1-12(2)22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,20,23,24)
InChIKey
UBRGEODVBHYTHJ-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
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 185.8
[M+Na]+ 381.13558 200.4
[M+NH4]+ 376.18018 191.6
[M+K]+ 397.10952 193.2
[M-H]- 357.13908 187.3
[M+Na-2H]- 379.12103 190.9
[M]+ 358.14581 188.7
[M]- 358.14691 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.