CID 73119

8-thiatheophylline

Structural Information

Molecular Formula
C6H6N4O2S
SMILES
CN1C2=NSN=C2C(=O)N(C1=O)C
InChI
InChI=1S/C6H6N4O2S/c1-9-4-3(7-13-8-4)5(11)10(2)6(9)12/h1-2H3
InChIKey
GWYVUXRHNDIFDH-UHFFFAOYSA-N
Compound name
4,6-dimethyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

198.02115 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.028426 136.6
[M+Na]+ 221.010368 152.5
[M-H]- 197.013874 138.3
[M+NH4]+ 216.054973 155.2
[M+K]+ 236.984308 148.7
[M+H-H2O]+ 181.018410 130.2
[M+HCOO]- 243.019351 154.7
[M+CH3COO]- 257.035001 151.4
[M+Na-2H]- 218.995816 141.2
[M]+ 198.02060142 143.8
[M]- 198.02169858 143.8
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