CID 141481897

3-bromo-2-(trifluoromethyl)propanoic acid

Structural Information

Molecular Formula

C₄H₄BrF₃O₂

SMILES

C(C(C(=O)O)C(F)(F)F)Br

InChI

InChI=1S/C4H4BrF3O2/c5-1-2(3(9)10)4(6,7)8/h2H,1H2,(H,9,10)

InChIKey

VIMZJUGXYOCJDW-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-3,3,3-trifluoropropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.93468 Da
Monoisotopic Mass: 1.6
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]+	220.94196	146.6
[M+Na]+	242.92390	145.1
[M+NH4]+	237.96850	148.0
[M+K]+	258.89784	147.2
[M-H]-	218.92740	139.7
[M+Na-2H]-	240.90935	144.4
[M]+	219.93413	142.9
[M]-	219.93523	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe