CID 52359

8-(nonylthio)caffeine

Structural Information

Molecular Formula
C17H28N4O2S
SMILES
CCCCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H28N4O2S/c1-5-6-7-8-9-10-11-12-24-16-18-14-13(19(16)2)15(22)21(4)17(23)20(14)3/h5-12H2,1-4H3
InChIKey
SXZNHFFRABVGJZ-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-nonylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1933 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20058 184.9
[M+Na]+ 375.18252 197.3
[M-H]- 351.18602 185.3
[M+NH4]+ 370.22712 197.7
[M+K]+ 391.15646 191.0
[M+H-H2O]+ 335.19056 176.8
[M+HCOO]- 397.19150 199.1
[M+CH3COO]- 411.20715 216.5
[M+Na-2H]- 373.16797 182.7
[M]+ 352.19275 196.6
[M]- 352.19385 196.6
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.