CID 10922852

174603-55-5

Structural Information

Molecular Formula

C₉H₈BrFO₂

SMILES

C1=CC(=C(C=C1F)Br)CCC(=O)O

InChI

InChI=1S/C9H8BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)

InChIKey

VHFQIJJCQTZKFK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 245.96918 Da
Monoisotopic Mass: 2.5
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]+	246.97646	145.7
[M+Na]+	268.95840	148.3
[M+NH4]+	264.00300	149.5
[M+K]+	284.93234	148.5
[M-H]-	244.96190	144.3
[M+Na-2H]-	266.94385	147.8
[M]+	245.96863	144.3
[M]-	245.96973	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe