CID 61128561

1247888-93-2

Structural Information

Molecular Formula

C₁₀H₁₀BrFO₂

SMILES

CC(CC1=C(C=C(C=C1)Br)F)C(=O)O

InChI

InChI=1S/C10H10BrFO2/c1-6(10(13)14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4H2,1H3,(H,13,14)

InChIKey

YGZBJWJAPYZTHX-UHFFFAOYSA-N

Compound name

3-(4-bromo-2-fluorophenyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.98483 Da
Monoisotopic Mass: 3.0
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]+	260.992106	148.6
[M+Na]+	282.974048	159.6
[M-H]-	258.977554	152.5
[M+NH4]+	278.018653	168.4
[M+K]+	298.947988	148.3
[M+H-H2O]+	242.982090	147.9
[M+HCOO]-	304.983031	166.4
[M+CH3COO]-	318.998681	191.5
[M+Na-2H]-	280.959496	152.1
[M]+	259.98428142	165.9
[M]-	259.98537858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.