CID 16727545

Chembl392404

Structural Information

Molecular Formula
C14H10ClN5S
SMILES
C1=CC(=CC=C1CSC2=NC=NC3=C2C=NN3CC#N)Cl
InChI
InChI=1S/C14H10ClN5S/c15-11-3-1-10(2-4-11)8-21-14-12-7-19-20(6-5-16)13(12)17-9-18-14/h1-4,7,9H,6,8H2
InChIKey
FSTILCWCOUGNBR-UHFFFAOYSA-N
Compound name
2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.03455 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04183 169.7
[M+Na]+ 338.02377 184.0
[M-H]- 314.02727 171.0
[M+NH4]+ 333.06837 181.7
[M+K]+ 353.99771 175.6
[M+H-H2O]+ 298.03181 153.8
[M+HCOO]- 360.03275 177.8
[M+CH3COO]- 374.04840 179.2
[M+Na-2H]- 336.00922 172.2
[M]+ 315.03400 170.6
[M]- 315.03510 170.6
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.