CID 19625272

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

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 182.5
[M+Na]+ 388.08794 194.3
[M-H]- 364.09144 182.7
[M+NH4]+ 383.13254 193.6
[M+K]+ 404.06188 188.4
[M+H-H2O]+ 348.09598 171.3
[M+HCOO]- 410.09692 197.1
[M+CH3COO]- 424.11257 213.8
[M+Na-2H]- 386.07339 184.2
[M]+ 365.09817 184.4
[M]- 365.09927 184.4
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.