CID 9567671

6-anilino-5-[(e)-(4-chlorophenyl)methyleneamino]-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C24H17ClN6O
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C=NN3C4=CC=CC=C4)C(=O)N2/N=C/C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H17ClN6O/c25-18-13-11-17(12-14-18)15-26-31-23(32)21-16-27-30(20-9-5-2-6-10-20)22(21)29-24(31)28-19-7-3-1-4-8-19/h1-16H,(H,28,29)/b26-15+
InChIKey
ZKCRWBQBOGVCPP-CVKSISIWSA-N
Compound name
6-anilino-5-[(E)-(4-chlorophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.11523 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12251 205.2
[M+Na]+ 463.10445 216.1
[M-H]- 439.10795 215.4
[M+NH4]+ 458.14905 211.9
[M+K]+ 479.07839 206.1
[M+H-H2O]+ 423.11249 191.0
[M+HCOO]- 485.11343 223.7
[M+CH3COO]- 499.12908 214.3
[M+Na-2H]- 461.08990 210.9
[M]+ 440.11468 209.6
[M]- 440.11578 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.