CID 67464323

922516-30-1

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CCC1=CC(=NN1CC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O2/c1-2-5-3-6(8(9,10)11)12-13(5)4-7(14)15/h3H,2,4H2,1H3,(H,14,15)
InChIKey
OWDQBCHQROHQSW-UHFFFAOYSA-N
Compound name
2-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
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]+ 223.06889 142.7
[M+Na]+ 245.05083 152.4
[M-H]- 221.05433 139.1
[M+NH4]+ 240.09543 159.8
[M+K]+ 261.02477 149.9
[M+H-H2O]+ 205.05887 134.1
[M+HCOO]- 267.05981 159.1
[M+CH3COO]- 281.07546 185.3
[M+Na-2H]- 243.03628 145.1
[M]+ 222.06106 140.3
[M]- 222.06216 140.3
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