CID 16729544

Chembl248468

Structural Information

Molecular Formula
C10H12N4OS
SMILES
C=CCN1C2=C(C=N1)C(=NC=N2)SCCO
InChI
InChI=1S/C10H12N4OS/c1-2-3-14-9-8(6-13-14)10(12-7-11-9)16-5-4-15/h2,6-7,15H,1,3-5H2
InChIKey
CTJAIRLHANTREQ-UHFFFAOYSA-N
Compound name
2-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.07318 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08046 150.4
[M+Na]+ 259.06240 162.3
[M-H]- 235.06590 149.3
[M+NH4]+ 254.10700 166.3
[M+K]+ 275.03634 157.0
[M+H-H2O]+ 219.07044 142.9
[M+HCOO]- 281.07138 165.5
[M+CH3COO]- 295.08703 162.3
[M+Na-2H]- 257.04785 154.1
[M]+ 236.07263 155.7
[M]- 236.07373 155.7
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.