CID 19616392

1006328-54-6

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
CC(C(=O)O)N1C=CC(=N1)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c1-4(6(13)14)12-3-2-5(11-12)7(8,9)10/h2-4H,1H3,(H,13,14)
InChIKey
ZCDVKVBJBHRXQO-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.04596 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05324 138.1
[M+Na]+ 231.03518 147.0
[M-H]- 207.03868 134.4
[M+NH4]+ 226.07978 155.4
[M+K]+ 247.00912 145.3
[M+H-H2O]+ 191.04322 129.5
[M+HCOO]- 253.04416 153.9
[M+CH3COO]- 267.05981 182.0
[M+Na-2H]- 229.02063 140.6
[M]+ 208.04541 134.3
[M]- 208.04651 134.3
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.