CID 50896678

1260659-18-4

Structural Information

Molecular Formula

C₇H₇F₃N₂O₂

SMILES

C1=CN(N=C1CC(=O)O)CC(F)(F)F

InChI

InChI=1S/C7H7F3N2O2/c8-7(9,10)4-12-2-1-5(11-12)3-6(13)14/h1-2H,3-4H2,(H,13,14)

InChIKey

UNFZKRKCIQJNKV-UHFFFAOYSA-N

Compound name

2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic 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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.05324	138.4
[M+Na]+	231.03518	147.5
[M-H]-	207.03868	134.5
[M+NH4]+	226.07978	155.7
[M+K]+	247.00912	145.3
[M+H-H2O]+	191.04322	129.6
[M+HCOO]-	253.04416	155.1
[M+CH3COO]-	267.05981	181.1
[M+Na-2H]-	229.02063	142.0
[M]+	208.04541	135.2
[M]-	208.04651	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe