CID 667902

1h-pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-, ethyl ester

Structural Information

Molecular Formula
C9H11F3N2O2
SMILES
CCOC(=O)CN1C(=CC(=N1)C(F)(F)F)C
InChI
InChI=1S/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3
InChIKey
OYQJSLHHRPECLL-UHFFFAOYSA-N
Compound name
ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.07726 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08454 147.0
[M+Na]+ 259.06648 156.7
[M-H]- 235.06998 144.6
[M+NH4]+ 254.11108 164.3
[M+K]+ 275.04042 154.9
[M+H-H2O]+ 219.07452 138.0
[M+HCOO]- 281.07546 164.5
[M+CH3COO]- 295.09111 190.3
[M+Na-2H]- 257.05193 149.3
[M]+ 236.07671 146.7
[M]- 236.07781 146.7
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

No patent data available for this compound.