CID 2384454

4-(4-bromophenoxy)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

C1=CC(=CC=C1OCCCC(=O)O)Br

InChI

InChI=1S/C10H11BrO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)

InChIKey

CAYLTZLOXKEIFY-UHFFFAOYSA-N

Compound name

4-(4-bromophenoxy)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 257.98917 Da
Monoisotopic Mass: 2.4
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]+	258.996446	147.7
[M+Na]+	280.978388	158.0
[M-H]-	256.981894	152.5
[M+NH4]+	276.022993	167.5
[M+K]+	296.952328	147.3
[M+H-H2O]+	240.986430	147.6
[M+HCOO]-	302.987371	167.7
[M+CH3COO]-	317.003021	189.0
[M+Na-2H]-	278.963836	153.8
[M]+	257.98862142	167.8
[M]-	257.98971858	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe