CID 6485413

925606-77-5

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CC1=CC(=NN1CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O2/c1-5-4-6(8(9,10)11)12-13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKey
IQEOMEFTMGDULB-UHFFFAOYSA-N
Compound name
3-[5-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

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.068886 142.7
[M+Na]+ 245.050828 152.4
[M-H]- 221.054334 139.1
[M+NH4]+ 240.095433 159.8
[M+K]+ 261.024768 149.9
[M+H-H2O]+ 205.058870 134.1
[M+HCOO]- 267.059811 159.1
[M+CH3COO]- 281.075461 185.3
[M+Na-2H]- 243.036276 145.1
[M]+ 222.06106142 140.3
[M]- 222.06215858 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

No patent data available for this compound.