CID 16490806

1-(2,2,2-trifluoroethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
C1=CN(N=C1C(=O)O)CC(F)(F)F
InChI
InChI=1S/C6H5F3N2O2/c7-6(8,9)3-11-2-1-4(10-11)5(12)13/h1-2H,3H2,(H,12,13)
InChIKey
OJXAMYQOVDVCHO-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

194.03032 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03760 141.6
[M+Na]+ 217.01954 148.4
[M+NH4]+ 212.06414 145.2
[M+K]+ 232.99348 147.2
[M-H]- 193.02304 135.3
[M+Na-2H]- 215.00499 143.2
[M]+ 194.02977 140.2
[M]- 194.03087 140.2
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