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[3,4-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11110 165.5
[M+Na]+ 324.09304 177.0
[M-H]- 300.09654 162.4
[M+NH4]+ 319.13764 179.6
[M+K]+ 340.06698 172.6
[M+H-H2O]+ 284.10108 156.1
[M+HCOO]- 346.10202 179.1
[M+CH3COO]- 360.11767 203.6
[M+Na-2H]- 322.07849 166.7
[M]+ 301.10327 166.1
[M]- 301.10437 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.