CID 16729566

Chembl394499

Structural Information

Molecular Formula
C11H9N5S
SMILES
C1=CN=CC=C1CSC2=NC=NC3=C2C=NN3
InChI
InChI=1S/C11H9N5S/c1-3-12-4-2-8(1)6-17-11-9-5-15-16-10(9)13-7-14-11/h1-5,7H,6H2,(H,13,14,15,16)
InChIKey
FGWLSABIEOZVJQ-UHFFFAOYSA-N
Compound name
4-(pyridin-4-ylmethylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.05786 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06514 149.8
[M+Na]+ 266.04708 162.0
[M-H]- 242.05058 150.6
[M+NH4]+ 261.09168 163.5
[M+K]+ 282.02102 155.3
[M+H-H2O]+ 226.05512 141.0
[M+HCOO]- 288.05606 164.5
[M+CH3COO]- 302.07171 161.5
[M+Na-2H]- 264.03253 156.2
[M]+ 243.05731 152.4
[M]- 243.05841 152.4
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.