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 143.0
[M+Na]+ 245.05083 152.0
[M-H]- 221.05433 138.2
[M+NH4]+ 240.09543 159.3
[M+K]+ 261.02477 149.2
[M+H-H2O]+ 205.05887 134.8
[M+HCOO]- 267.05981 156.9
[M+CH3COO]- 281.07546 183.7
[M+Na-2H]- 243.03628 143.8
[M]+ 222.06106 138.0
[M]- 222.06216 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.