CID 63072862

4,4,4-trifluoro-3-(1h-pyrazol-1-yl)butanoic acid

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
C1=CN(N=C1)C(CC(=O)O)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c8-7(9,10)5(4-6(13)14)12-3-1-2-11-12/h1-3,5H,4H2,(H,13,14)
InChIKey
KMYZQFSKQZWVLP-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

208.04596 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05324 145.0
[M+Na]+ 231.03518 150.9
[M+NH4]+ 226.07978 148.4
[M+K]+ 247.00912 150.2
[M-H]- 207.03868 138.4
[M+Na-2H]- 229.02063 146.3
[M]+ 208.04541 143.3
[M]- 208.04651 143.3
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