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

literature stripe

Patent stripe

patents stripe