CID 16490804

1-(2,2,2-trifluoroethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
C1=C(C=NN1CC(F)(F)F)C(=O)O
InChI
InChI=1S/C6H5F3N2O2/c7-6(8,9)3-11-2-4(1-10-11)5(12)13/h1-2H,3H2,(H,12,13)
InChIKey
VPAMEBUGVMETCV-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

194.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.037596 133.7
[M+Na]+ 217.019538 143.3
[M-H]- 193.023044 130.0
[M+NH4]+ 212.064143 151.6
[M+K]+ 232.993478 141.3
[M+H-H2O]+ 177.027580 125.1
[M+HCOO]- 239.028521 150.7
[M+CH3COO]- 253.044171 178.1
[M+Na-2H]- 215.004986 137.8
[M]+ 194.02977142 130.1
[M]- 194.03086858 130.1
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

patents stripe