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]+ 235.06889 159.4
[M+Na]+ 257.05083 161.7
[M+NH4]+ 252.09543 159.3
[M+K]+ 273.02477 161.8
[M-H]- 233.05433 151.7
[M+Na-2H]- 255.03628 157.8
[M]+ 234.06106 155.9
[M]- 234.06216 155.9
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.