CID 19625272

937605-90-8

Structural Information

Molecular Formula
C17H14F3N3O3
SMILES
CC1=NN(C2=C1C(=CC(=N2)C3=CC=CC=C3OC)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C17H14F3N3O3/c1-9-15-11(17(18,19)20)7-12(10-5-3-4-6-13(10)26-2)21-16(15)23(22-9)8-14(24)25/h3-7H,8H2,1-2H3,(H,24,25)
InChIKey
XVXRAZANTRWKRM-UHFFFAOYSA-N
Compound name
2-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.09872 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10600 183.3
[M+Na]+ 388.08794 193.6
[M+NH4]+ 383.13254 186.2
[M+K]+ 404.06188 190.8
[M-H]- 364.09144 179.7
[M+Na-2H]- 386.07339 186.4
[M]+ 365.09817 183.4
[M]- 365.09927 183.4
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

No patent data available for this compound.