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]+ 227.05972 146.1
[M+Na]+ 249.04166 162.5
[M-H]- 225.04516 146.8
[M+NH4]+ 244.08626 163.4
[M+K]+ 265.01560 156.7
[M+H-H2O]+ 209.04970 140.3
[M+HCOO]- 271.05064 162.0
[M+CH3COO]- 285.06629 187.0
[M+Na-2H]- 247.02711 147.7
[M]+ 226.05189 152.3
[M]- 226.05299 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