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 138.6
[M+Na]+ 231.03518 146.5
[M-H]- 207.03868 134.4
[M+NH4]+ 226.07978 155.5
[M+K]+ 247.00912 144.8
[M+H-H2O]+ 191.04322 129.6
[M+HCOO]- 253.04416 154.3
[M+CH3COO]- 267.05981 180.8
[M+Na-2H]- 229.02063 141.7
[M]+ 208.04541 134.4
[M]- 208.04651 134.4
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