CID 697708

Oprea1_523276

Structural Information

Molecular Formula
C17H11ClFN5
SMILES
C1=CC(=CC(=C1)F)NC2=C3C=NN(C3=NC=N2)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H11ClFN5/c18-11-4-6-14(7-5-11)24-17-15(9-22-24)16(20-10-21-17)23-13-3-1-2-12(19)8-13/h1-10H,(H,20,21,23)
InChIKey
MCQQCENVQIISPH-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-N-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

339.0687 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07598 175.3
[M+Na]+ 362.05792 187.8
[M-H]- 338.06142 180.2
[M+NH4]+ 357.10252 186.6
[M+K]+ 378.03186 178.6
[M+H-H2O]+ 322.06596 162.8
[M+HCOO]- 384.06690 191.5
[M+CH3COO]- 398.08255 186.1
[M+Na-2H]- 360.04337 181.6
[M]+ 339.06815 177.9
[M]- 339.06925 177.9
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.