CID 3054008

9h-purine-6-thiol, 9-(1,3-dihydroxy-2-propyl)-, hydrochloride

Structural Information

Molecular Formula
C8H10N4O2S
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)C(CO)CO
InChI
InChI=1S/C8H10N4O2S/c13-1-5(2-14)12-4-11-6-7(12)9-3-10-8(6)15/h3-5,13-14H,1-2H2,(H,9,10,15)
InChIKey
BQRHVIGIOBPGQC-UHFFFAOYSA-N
Compound name
9-(1,3-dihydroxypropan-2-yl)-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05244 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05972 146.0
[M+Na]+ 249.04166 157.3
[M-H]- 225.04516 142.7
[M+NH4]+ 244.08626 160.8
[M+K]+ 265.01560 151.8
[M+H-H2O]+ 209.04970 139.6
[M+HCOO]- 271.05064 158.0
[M+CH3COO]- 285.06629 157.2
[M+Na-2H]- 247.02711 149.1
[M]+ 226.05189 147.9
[M]- 226.05299 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.