CID 16729543

Chembl393657

Structural Information

Molecular Formula
C7H8N4OS
SMILES
C1=NNC2=C1C(=NC=N2)SCCO
InChI
InChI=1S/C7H8N4OS/c12-1-2-13-7-5-3-10-11-6(5)8-4-9-7/h3-4,12H,1-2H2,(H,8,9,10,11)
InChIKey
YXZCEZINPRMBRE-UHFFFAOYSA-N
Compound name
2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

196.04189 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04917 137.4
[M+Na]+ 219.03111 149.1
[M-H]- 195.03461 135.0
[M+NH4]+ 214.07571 154.0
[M+K]+ 235.00505 144.2
[M+H-H2O]+ 179.03915 130.5
[M+HCOO]- 241.04009 151.9
[M+CH3COO]- 255.05574 149.6
[M+Na-2H]- 217.01656 143.0
[M]+ 196.04134 140.2
[M]- 196.04244 140.2
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

No patent data available for this compound.