CID 96608

8-(octylthio)theobromine

Structural Information

Molecular Formula
C15H24N4O2S
SMILES
CCCCCCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C
InChI
InChI=1S/C15H24N4O2S/c1-4-5-6-7-8-9-10-22-15-16-12-11(18(15)2)13(20)17-14(21)19(12)3/h4-10H2,1-3H3,(H,17,20,21)
InChIKey
SAPOKSCJFHTFLH-UHFFFAOYSA-N
Compound name
3,7-dimethyl-8-octylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.162 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16928 176.5
[M+Na]+ 347.15122 188.5
[M-H]- 323.15472 175.5
[M+NH4]+ 342.19582 189.5
[M+K]+ 363.12516 181.8
[M+H-H2O]+ 307.15926 168.8
[M+HCOO]- 369.16020 190.0
[M+CH3COO]- 383.17585 207.0
[M+Na-2H]- 345.13667 175.6
[M]+ 324.16145 185.3
[M]- 324.16255 185.3
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.