CID 16729557

Chembl245953

Structural Information

Molecular Formula
C7H5N5S
SMILES
C1=NNC2=C1C(=NC=N2)SCC#N
InChI
InChI=1S/C7H5N5S/c8-1-2-13-7-5-3-11-12-6(5)9-4-10-7/h3-4H,2H2,(H,9,10,11,12)
InChIKey
VOEBJLIEYRZBEZ-UHFFFAOYSA-N
Compound name
2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

191.02657 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.03385 137.2
[M+Na]+ 214.01579 150.2
[M-H]- 190.01929 135.2
[M+NH4]+ 209.06039 152.4
[M+K]+ 229.98973 145.6
[M+H-H2O]+ 174.02383 122.6
[M+HCOO]- 236.02477 149.2
[M+CH3COO]- 250.04042 148.1
[M+Na-2H]- 212.00124 142.5
[M]+ 191.02602 134.6
[M]- 191.02712 134.6
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.