CID 764318

8-mercaptocaffeine

Structural Information

Molecular Formula
C8H10N4O2S
SMILES
CN1C2=C(NC1=S)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)
InChIKey
PBFGLXCHNDQITC-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-sulfanylidene-9H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

226.05244 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.059716 146.1
[M+Na]+ 249.041658 162.5
[M-H]- 225.045164 146.8
[M+NH4]+ 244.086263 163.4
[M+K]+ 265.015598 156.7
[M+H-H2O]+ 209.049700 140.3
[M+HCOO]- 271.050641 162.0
[M+CH3COO]- 285.066291 187.0
[M+Na-2H]- 247.027106 147.7
[M]+ 226.05189142 152.3
[M]- 226.05298858 152.3
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

patents stripe