CID 16729536

Chembl246995

Structural Information

Molecular Formula
C14H11N5S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3CC#N
InChI
InChI=1S/C14H11N5S/c15-6-7-19-13-12(8-18-19)14(17-10-16-13)20-9-11-4-2-1-3-5-11/h1-5,8,10H,7,9H2
InChIKey
SGYCMUROCGOINS-UHFFFAOYSA-N
Compound name
2-(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.07352 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08080 163.1
[M+Na]+ 304.06274 176.1
[M-H]- 280.06624 164.3
[M+NH4]+ 299.10734 175.3
[M+K]+ 320.03668 168.9
[M+H-H2O]+ 264.07078 146.7
[M+HCOO]- 326.07172 175.5
[M+CH3COO]- 340.08737 172.8
[M+Na-2H]- 302.04819 166.8
[M]+ 281.07297 162.0
[M]- 281.07407 162.0
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.