CID 3033245

63732-29-6

Structural Information

Molecular Formula
C9H12N4O2S
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)C(CCO)CO
InChI
InChI=1S/C9H12N4O2S/c14-2-1-6(3-15)13-5-12-7-8(13)10-4-11-9(7)16/h4-6,14-15H,1-3H2,(H,10,11,16)
InChIKey
DHBMOBOGBNQPNB-UHFFFAOYSA-N
Compound name
9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0681 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07538 150.3
[M+Na]+ 263.05732 161.1
[M-H]- 239.06082 146.7
[M+NH4]+ 258.10192 164.5
[M+K]+ 279.03126 155.3
[M+H-H2O]+ 223.06536 143.7
[M+HCOO]- 285.06630 161.9
[M+CH3COO]- 299.08195 161.0
[M+Na-2H]- 261.04277 152.9
[M]+ 240.06755 152.5
[M]- 240.06865 152.5
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.