CID 3033923

8-mercaptoisocaffeine

Structural Information

Molecular Formula
C8H10N4O2S
SMILES
CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=S
InChI
InChI=1S/C8H10N4O2S/c1-10-5-4(9-7(10)15)6(13)12(3)8(14)11(5)2/h1-3H3,(H,9,15)
InChIKey
ULPYQIHKMUDZLR-UHFFFAOYSA-N
Compound name
1,3,9-trimethyl-8-sulfanylidene-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

226.05244 Da
Monoisotopic Mass

-0.8
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

No literature data available for this compound.

Patent stripe

patents stripe