CID 165834844

4-cyclobutyl-5-(trifluoromethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H9F3N2O2
SMILES
C1CC(C1)C2=C(NN=C2C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)7-5(4-2-1-3-4)6(8(15)16)13-14-7/h4H,1-3H2,(H,13,14)(H,15,16)
InChIKey
AOGZJZKCPAGUAQ-UHFFFAOYSA-N
Compound name
4-cyclobutyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.06161 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.068886 147.9
[M+Na]+ 257.050828 154.5
[M-H]- 233.054334 145.8
[M+NH4]+ 252.095433 157.0
[M+K]+ 273.024768 154.0
[M+H-H2O]+ 217.058870 134.0
[M+HCOO]- 279.059811 160.7
[M+CH3COO]- 293.075461 187.3
[M+Na-2H]- 255.036276 148.5
[M]+ 234.06106142 149.8
[M]- 234.06215858 149.8
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.