CID 50896718

Ethyl 1-methyl-5-(trifluoromethyl)-1h-pyrazole-3-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

222.06161 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe