CID 3110161

313470-25-6

Structural Information

Molecular Formula
C16H24N4O2S
SMILES
CCCCCCCSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-23-16-17-13-12(20(16)10-5-2)14(21)18-15(22)19(13)3/h5H,2,4,6-11H2,1,3H3,(H,18,21,22)
InChIKey
HLJDPLLGNYCSGC-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16928 183.9
[M+Na]+ 359.15122 196.2
[M+NH4]+ 354.19582 188.5
[M+K]+ 375.12516 188.8
[M-H]- 335.15472 182.4
[M+Na-2H]- 357.13667 185.2
[M]+ 336.16145 185.4
[M]- 336.16255 185.4
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.