CID 16729540

Chembl248464

Structural Information

Molecular Formula
C19H14Cl2N4S
SMILES
C1=CC(=CC=C1CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H14Cl2N4S/c20-15-5-1-13(2-6-15)10-25-18-17(9-24-25)19(23-12-22-18)26-11-14-3-7-16(21)8-4-14/h1-9,12H,10-11H2
InChIKey
VYNCYXAQHNQTHH-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.03162 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03890 188.4
[M+Na]+ 423.02084 201.7
[M-H]- 399.02434 193.9
[M+NH4]+ 418.06544 199.1
[M+K]+ 438.99478 192.1
[M+H-H2O]+ 383.02888 178.1
[M+HCOO]- 445.02982 194.3
[M+CH3COO]- 459.04547 198.3
[M+Na-2H]- 421.00629 189.9
[M]+ 400.03107 196.2
[M]- 400.03217 196.2
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.