CID 96410033

2103589-03-1

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CC(C)C1=C(NN=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O2/c1-3(2)4-5(7(14)15)12-13-6(4)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKey
XQJHDRUDXQKIAW-UHFFFAOYSA-N
Compound name
4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.06161 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06889 150.3
[M+Na]+ 245.05083 156.2
[M+NH4]+ 240.09543 153.2
[M+K]+ 261.02477 155.8
[M-H]- 221.05433 143.3
[M+Na-2H]- 243.03628 150.3
[M]+ 222.06106 148.5
[M]- 222.06216 148.5
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.