CID 56849011

Ethyl 5-fluoro-1-(2-fluorobenzyl)-1h-pyrazolo[3,4-b]pyridine-3-carboxylate

Structural Information

Molecular Formula
C16H13F2N3O2
SMILES
CCOC(=O)C1=NN(C2=C1C=C(C=N2)F)CC3=CC=CC=C3F
InChI
InChI=1S/C16H13F2N3O2/c1-2-23-16(22)14-12-7-11(17)8-19-15(12)21(20-14)9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3
InChIKey
RTHPGICSOWFJBR-UHFFFAOYSA-N
Compound name
ethyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

317.0976 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10488 170.4
[M+Na]+ 340.08682 182.1
[M-H]- 316.09032 172.7
[M+NH4]+ 335.13142 183.9
[M+K]+ 356.06076 176.4
[M+H-H2O]+ 300.09486 159.1
[M+HCOO]- 362.09580 189.5
[M+CH3COO]- 376.11145 206.8
[M+Na-2H]- 338.07227 173.3
[M]+ 317.09705 173.6
[M]- 317.09815 173.6
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

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