CID 25247865

1018125-53-5

Structural Information

Molecular Formula

C₁₃H₁₄F₃N₃O₂

SMILES

CC1=NN(C2=C1C(=CC(=N2)C(C)C)C(F)(F)F)CC(=O)O

InChI

InChI=1S/C13H14F3N3O2/c1-6(2)9-4-8(13(14,15)16)11-7(3)18-19(5-10(20)21)12(11)17-9/h4,6H,5H2,1-3H3,(H,20,21)

InChIKey

DUGSYJKDSBGXIT-UHFFFAOYSA-N

Compound name

2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.10382 Da
Monoisotopic Mass: 3.0
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]+	302.111096	165.5
[M+Na]+	324.093038	177.0
[M-H]-	300.096544	162.4
[M+NH4]+	319.137643	179.6
[M+K]+	340.066978	172.6
[M+H-H2O]+	284.101080	156.1
[M+HCOO]-	346.102021	179.1
[M+CH3COO]-	360.117671	203.6
[M+Na-2H]-	322.078486	166.7
[M]+	301.10327142	166.1
[M]-	301.10436858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.