CID 71758286

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1h-pyrazol-4-yl]propanoic acid

Structural Information

Molecular Formula
C10H13F3N2O2
SMILES
CC1=C(C(=NN1CC(F)(F)F)C)C(C)C(=O)O
InChI
InChI=1S/C10H13F3N2O2/c1-5(9(16)17)8-6(2)14-15(7(8)3)4-10(11,12)13/h5H,4H2,1-3H3,(H,16,17)
InChIKey
STCIXWLFZGDZGX-UHFFFAOYSA-N
Compound name
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.09291 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10019 151.1
[M+Na]+ 273.08213 160.6
[M-H]- 249.08563 147.7
[M+NH4]+ 268.12673 167.3
[M+K]+ 289.05607 158.1
[M+H-H2O]+ 233.09017 142.7
[M+HCOO]- 295.09111 165.8
[M+CH3COO]- 309.10676 193.5
[M+Na-2H]- 271.06758 150.7
[M]+ 250.09236 149.1
[M]- 250.09346 149.1
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.