CID 3760537

313470-76-7

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CCCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H22N4O2S/c1-3-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,20,23,24)
InChIKey
GNSODKURJAKPKP-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-phenylpropylsulfanyl)-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.14636 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 186.5
[M+Na]+ 381.13558 201.5
[M+NH4]+ 376.18018 192.3
[M+K]+ 397.10952 193.3
[M-H]- 357.13908 188.1
[M+Na-2H]- 379.12103 191.7
[M]+ 358.14581 189.5
[M]- 358.14691 189.5
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.