CID 25768

6-thiocaffeine

Structural Information

Molecular Formula
C8H10N4OS
SMILES
CN1C=NC2=C1C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(14)12(3)8(13)11(6)2/h4H,1-3H3
InChIKey
PYUDRFSIKNBDQS-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-6-sulfanylidenepurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
Patents

210.05753 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06481 142.3
[M+Na]+ 233.04675 158.4
[M-H]- 209.05025 144.1
[M+NH4]+ 228.09135 160.9
[M+K]+ 249.02069 153.6
[M+H-H2O]+ 193.05479 135.9
[M+HCOO]- 255.05573 159.5
[M+CH3COO]- 269.07138 156.8
[M+Na-2H]- 231.03220 145.1
[M]+ 210.05698 149.3
[M]- 210.05808 149.3
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