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]+ 223.068886 143.0
[M+Na]+ 245.050828 152.0
[M-H]- 221.054334 138.2
[M+NH4]+ 240.095433 159.3
[M+K]+ 261.024768 149.2
[M+H-H2O]+ 205.058870 134.8
[M+HCOO]- 267.059811 156.9
[M+CH3COO]- 281.075461 183.7
[M+Na-2H]- 243.036276 143.8
[M]+ 222.06106142 138.0
[M]- 222.06215858 138.0
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.