CID 5355144

2,6-diamino-9h-purine-8-thiol

Structural Information

Molecular Formula
C5H6N6S
SMILES
C12=C(N=C(N=C1NC(=S)N2)N)N
InChI
InChI=1S/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
InChIKey
VKXYEVRDQVTHAB-UHFFFAOYSA-N
Compound name
2,6-diamino-7,9-dihydropurine-8-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

79
Patents

182.03746 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04474 133.6
[M+Na]+ 205.02668 146.7
[M-H]- 181.03018 131.4
[M+NH4]+ 200.07128 150.2
[M+K]+ 221.00062 140.0
[M+H-H2O]+ 165.03472 127.3
[M+HCOO]- 227.03566 149.4
[M+CH3COO]- 241.05131 146.0
[M+Na-2H]- 203.01213 138.3
[M]+ 182.03691 131.3
[M]- 182.03801 131.3
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