CID 2782970

1h-pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CCOC(=O)C1=CN(N=C1C(F)(F)F)C
InChI
InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKey
ZZEXDJGNURSJOF-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

171
Patents

222.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.068886 142.2
[M+Na]+ 245.050828 152.4
[M-H]- 221.054334 140.0
[M+NH4]+ 240.095433 160.1
[M+K]+ 261.024768 150.9
[M+H-H2O]+ 205.058870 133.4
[M+HCOO]- 267.059811 160.1
[M+CH3COO]- 281.075461 187.3
[M+Na-2H]- 243.036276 145.1
[M]+ 222.06106142 141.6
[M]- 222.06215858 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe