CID 84704961

1-methyl-3-(trifluoromethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Structural Information

Molecular Formula
C9H6F3N3O2
SMILES
CN1C2=C(C=C(C=N2)C(=O)O)C(=N1)C(F)(F)F
InChI
InChI=1S/C9H6F3N3O2/c1-15-7-5(6(14-15)9(10,11)12)2-4(3-13-7)8(16)17/h2-3H,1H3,(H,16,17)
InChIKey
LMVMZKHGTGYNOR-UHFFFAOYSA-N
Compound name
1-methyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.04121 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04849 147.3
[M+Na]+ 268.03043 159.9
[M-H]- 244.03393 144.2
[M+NH4]+ 263.07503 163.4
[M+K]+ 284.00437 155.9
[M+H-H2O]+ 228.03847 138.1
[M+HCOO]- 290.03941 163.2
[M+CH3COO]- 304.05506 189.6
[M+Na-2H]- 266.01588 152.3
[M]+ 245.04066 146.6
[M]- 245.04176 146.6
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.