CID 214930

34614-29-4

Structural Information

Molecular Formula

C₁₇H₁₆F₃N₃O

SMILES

CCCCOC1=NN(C2=C1C=CC=N2)C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C17H16F3N3O/c1-2-3-10-24-16-14-8-5-9-21-15(14)23(22-16)13-7-4-6-12(11-13)17(18,19)20/h4-9,11H,2-3,10H2,1H3

InChIKey

JYEZATRKDHFEPJ-UHFFFAOYSA-N

Compound name

3-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.12454 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.131816	177.1
[M+Na]+	358.113758	188.1
[M-H]-	334.117264	177.6
[M+NH4]+	353.158363	189.9
[M+K]+	374.087698	181.6
[M+H-H2O]+	318.121800	164.9
[M+HCOO]-	380.122741	193.7
[M+CH3COO]-	394.138391	209.5
[M+Na-2H]-	356.099206	181.4
[M]+	335.12399142	178.4
[M]-	335.12508858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.