CID 11162345

256376-59-7

Structural Information

Molecular Formula
C16H14FN3O2
SMILES
CCOC(=O)C1=NN(C2=C1C=CC=N2)CC3=CC=CC=C3F
InChI
InChI=1S/C16H14FN3O2/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17/h3-9H,2,10H2,1H3
InChIKey
KZVKXYSMYGMEPB-UHFFFAOYSA-N
Compound name
ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

299.107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11428 167.4
[M+Na]+ 322.09622 178.1
[M-H]- 298.09972 170.6
[M+NH4]+ 317.14082 181.4
[M+K]+ 338.07016 172.9
[M+H-H2O]+ 282.10426 156.8
[M+HCOO]- 344.10520 187.5
[M+CH3COO]- 358.12085 179.0
[M+Na-2H]- 320.08167 171.6
[M]+ 299.10645 171.2
[M]- 299.10755 171.2
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

patents stripe