CID 252732

4-(4-bromophenyl)butyric acid

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

C1=CC(=CC=C1CCCC(=O)O)Br

InChI

InChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)

InChIKey

AGIIMNQWNPUJPT-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 454
Patents: 241.99425 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]+	243.00153	145.2
[M+Na]+	264.98347	155.6
[M-H]-	240.98697	150.0
[M+NH4]+	260.02807	165.6
[M+K]+	280.95741	144.4
[M+H-H2O]+	224.99151	145.3
[M+HCOO]-	286.99245	165.0
[M+CH3COO]-	301.00810	187.1
[M+Na-2H]-	262.96892	151.3
[M]+	241.99370	163.9
[M]-	241.99480	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe