CID 4265275

7h-purine-8-thiol

Structural Information

Molecular Formula
C5H4N4S
SMILES
C1=C2C(=NC=N1)NC(=S)N2
InChI
InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
InChIKey
VABISHCLVYMGAU-UHFFFAOYSA-N
Compound name
7,9-dihydropurine-8-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17107
Patents

152.01567 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.022946 125.7
[M+Na]+ 175.004888 138.9
[M-H]- 151.008394 123.8
[M+NH4]+ 170.049493 144.3
[M+K]+ 190.978828 133.4
[M+H-H2O]+ 135.012930 119.5
[M+HCOO]- 197.013871 140.8
[M+CH3COO]- 211.029521 139.1
[M+Na-2H]- 172.990336 132.2
[M]+ 152.01512142 125.9
[M]- 152.01621858 125.9
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