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 147.9
[M+Na]+ 257.05083 154.5
[M-H]- 233.05433 145.8
[M+NH4]+ 252.09543 157.0
[M+K]+ 273.02477 154.0
[M+H-H2O]+ 217.05887 134.0
[M+HCOO]- 279.05981 160.7
[M+CH3COO]- 293.07546 187.3
[M+Na-2H]- 255.03628 148.5
[M]+ 234.06106 149.8
[M]- 234.06216 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.