CID 19625262

937605-78-2

Structural Information

Molecular Formula
C14H10F3N3O3
SMILES
CC1=NN(C2=C1C(=CC(=N2)C3=CC=CO3)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C14H10F3N3O3/c1-7-12-8(14(15,16)17)5-9(10-3-2-4-23-10)18-13(12)20(19-7)6-11(21)22/h2-5H,6H2,1H3,(H,21,22)
InChIKey
OKNBQYUVEVJJGV-UHFFFAOYSA-N
Compound name
2-[6-(furan-2-yl)-3-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

325.0674 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07468 168.2
[M+Na]+ 348.05662 180.4
[M-H]- 324.06012 169.6
[M+NH4]+ 343.10122 181.4
[M+K]+ 364.03056 176.7
[M+H-H2O]+ 308.06466 158.7
[M+HCOO]- 370.06560 183.9
[M+CH3COO]- 384.08125 203.9
[M+Na-2H]- 346.04207 170.0
[M]+ 325.06685 170.3
[M]- 325.06795 170.3
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.