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

1
Patents

226.05244 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.059716 146.0
[M+Na]+ 249.041658 157.3
[M-H]- 225.045164 142.7
[M+NH4]+ 244.086263 160.8
[M+K]+ 265.015598 151.8
[M+H-H2O]+ 209.049700 139.6
[M+HCOO]- 271.050641 158.0
[M+CH3COO]- 285.066291 157.2
[M+Na-2H]- 247.027106 149.1
[M]+ 226.05189142 147.9
[M]- 226.05298858 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.