CID 52356

8-(isopentylthio)caffeine

Structural Information

Molecular Formula
C13H20N4O2S
SMILES
CC(C)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H20N4O2S/c1-8(2)6-7-20-12-14-10-9(15(12)3)11(18)17(5)13(19)16(10)4/h8H,6-7H2,1-5H3
InChIKey
MGAOAMZOLCYPSY-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.1307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13798 167.3
[M+Na]+ 319.11992 181.2
[M-H]- 295.12342 168.6
[M+NH4]+ 314.16452 182.4
[M+K]+ 335.09386 176.3
[M+H-H2O]+ 279.12796 160.3
[M+HCOO]- 341.12890 181.9
[M+CH3COO]- 355.14455 205.7
[M+Na-2H]- 317.10537 166.1
[M]+ 296.13015 177.1
[M]- 296.13125 177.1
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.