CID 33183

8-(decylthio)caffeine

Structural Information

Molecular Formula
C18H30N4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H30N4O2S/c1-5-6-7-8-9-10-11-12-13-25-17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h5-13H2,1-4H3
InChIKey
BVEBFAGNKHKOOC-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

366.20895 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21623 189.2
[M+Na]+ 389.19817 201.1
[M-H]- 365.20167 189.4
[M+NH4]+ 384.24277 201.4
[M+K]+ 405.17211 194.6
[M+H-H2O]+ 349.20621 180.9
[M+HCOO]- 411.20715 203.1
[M+CH3COO]- 425.22280 219.4
[M+Na-2H]- 387.18362 186.5
[M]+ 366.20840 201.2
[M]- 366.20950 201.2
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

patents stripe