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

3
Patents

208.04596 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.053236 138.6
[M+Na]+ 231.035178 146.5
[M-H]- 207.038684 134.4
[M+NH4]+ 226.079783 155.5
[M+K]+ 247.009118 144.8
[M+H-H2O]+ 191.043220 129.6
[M+HCOO]- 253.044161 154.3
[M+CH3COO]- 267.059811 180.8
[M+Na-2H]- 229.020626 141.7
[M]+ 208.04541142 134.4
[M]- 208.04650858 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