CID 19622805

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

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
CC1=CC(=NN1CC(F)(F)F)C(=O)O
InChI
InChI=1S/C7H7F3N2O2/c1-4-2-5(6(13)14)11-12(4)3-7(8,9)10/h2H,3H2,1H3,(H,13,14)
InChIKey
BDDNKNXHWJARDP-UHFFFAOYSA-N
Compound name
5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

208.04596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.053236 138.0
[M+Na]+ 231.035178 148.1
[M-H]- 207.038684 134.6
[M+NH4]+ 226.079783 155.7
[M+K]+ 247.009118 145.9
[M+H-H2O]+ 191.043220 129.6
[M+HCOO]- 253.044161 154.7
[M+CH3COO]- 267.059811 182.3
[M+Na-2H]- 229.020626 140.9
[M]+ 208.04541142 135.2
[M]- 208.04650858 135.2
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