CID 19625278

937606-00-3

Structural Information

Molecular Formula

C₁₃H₁₂F₃N₃O₂

SMILES

CC1=CC(=C2C(=NN(C2=N1)CC(=O)O)C3CC3)C(F)(F)F

InChI

InChI=1S/C13H12F3N3O2/c1-6-4-8(13(14,15)16)10-11(7-2-3-7)18-19(5-9(20)21)12(10)17-6/h4,7H,2-3,5H2,1H3,(H,20,21)

InChIKey

PDEKKKQBJUJOQT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.08817 Da
Monoisotopic Mass: 2.4
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]+	300.095446	167.1
[M+Na]+	322.077388	180.2
[M-H]-	298.080894	167.4
[M+NH4]+	317.121993	176.3
[M+K]+	338.051328	172.8
[M+H-H2O]+	282.085430	157.1
[M+HCOO]-	344.086371	182.0
[M+CH3COO]-	358.102021	203.6
[M+Na-2H]-	320.062836	169.0
[M]+	299.08762142	169.1
[M]-	299.08871858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.