CID 16729558

Chembl247780

Structural Information

Molecular Formula
C10H9N5S
SMILES
C=CCN1C2=C(C=N1)C(=NC=N2)SCC#N
InChI
InChI=1S/C10H9N5S/c1-2-4-15-9-8(6-14-15)10(13-7-12-9)16-5-3-11/h2,6-7H,1,4-5H2
InChIKey
OEXOUDSNOMQVER-UHFFFAOYSA-N
Compound name
2-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.05786 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06514 148.7
[M+Na]+ 254.04708 161.8
[M-H]- 230.05058 147.8
[M+NH4]+ 249.09168 163.2
[M+K]+ 270.02102 156.8
[M+H-H2O]+ 214.05512 133.6
[M+HCOO]- 276.05606 161.3
[M+CH3COO]- 290.07171 159.4
[M+Na-2H]- 252.03253 152.3
[M]+ 231.05731 148.3
[M]- 231.05841 148.3
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.