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

4
Patents

198.02115 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02843 136.6
[M+Na]+ 221.01037 152.5
[M-H]- 197.01387 138.3
[M+NH4]+ 216.05497 155.2
[M+K]+ 236.98431 148.7
[M+H-H2O]+ 181.01841 130.2
[M+HCOO]- 243.01935 154.7
[M+CH3COO]- 257.03500 151.4
[M+Na-2H]- 218.99582 141.2
[M]+ 198.02060 143.8
[M]- 198.02170 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