CID 9567670

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

Structural Information

Molecular Formula
C24H17FN6O
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C=NN3C4=CC=CC=C4)C(=O)N2/N=C/C5=CC=C(C=C5)F
InChI
InChI=1S/C24H17FN6O/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
LBVFZHAIEKPZFU-CVKSISIWSA-N
Compound name
6-anilino-5-[(E)-(4-fluorophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.14478 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15206 200.9
[M+Na]+ 447.13400 211.3
[M-H]- 423.13750 210.3
[M+NH4]+ 442.17860 207.4
[M+K]+ 463.10794 201.6
[M+H-H2O]+ 407.14204 186.0
[M+HCOO]- 469.14298 223.1
[M+CH3COO]- 483.15863 210.0
[M+Na-2H]- 445.11945 206.7
[M]+ 424.14423 202.1
[M]- 424.14533 202.1
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.