CID 135431309

14443-37-9

Structural Information

Molecular Formula
C6H6N4O2S
SMILES
CSC1=NC2=C(C(=O)N1)NC(=O)N2
InChI
InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
InChIKey
ABNKHLJAVYVWBF-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

198.02115 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02843 137.9
[M+Na]+ 221.01037 151.6
[M-H]- 197.01387 135.1
[M+NH4]+ 216.05497 154.1
[M+K]+ 236.98431 145.3
[M+H-H2O]+ 181.01841 132.1
[M+HCOO]- 243.01935 151.6
[M+CH3COO]- 257.03500 150.3
[M+Na-2H]- 218.99582 142.0
[M]+ 198.02060 139.4
[M]- 198.02170 139.4
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