CID 86208017

1795275-29-4

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CC1=CN(N=C1C(F)(F)F)C(C)C(=O)O
InChI
InChI=1S/C8H9F3N2O2/c1-4-3-13(5(2)7(14)15)12-6(4)8(9,10)11/h3,5H,1-2H3,(H,14,15)
InChIKey
NQNYPKTTZIVUPB-UHFFFAOYSA-N
Compound name
2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.06161 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06889 142.3
[M+Na]+ 245.05083 151.7
[M-H]- 221.05433 138.8
[M+NH4]+ 240.09543 159.3
[M+K]+ 261.02477 149.7
[M+H-H2O]+ 205.05887 133.9
[M+HCOO]- 267.05981 157.7
[M+CH3COO]- 281.07546 186.2
[M+Na-2H]- 243.03628 143.6
[M]+ 222.06106 139.2
[M]- 222.06216 139.2
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

No patent data available for this compound.