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

8
Patents

222.06161 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06889 150.9
[M+Na]+ 245.05083 158.1
[M+NH4]+ 240.09543 154.5
[M+K]+ 261.02477 156.4
[M-H]- 221.05433 145.1
[M+Na-2H]- 243.03628 152.2
[M]+ 222.06106 149.7
[M]- 222.06216 149.7
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