CID 18329455

4-(3-bromophenyl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

C1=CC(=CC(=C1)Br)CCCC(=O)O

InChI

InChI=1S/C10H11BrO2/c11-9-5-1-3-8(7-9)4-2-6-10(12)13/h1,3,5,7H,2,4,6H2,(H,12,13)

InChIKey

MJSLVHKDBWJPCL-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 241.99425 Da
Monoisotopic Mass: 2.7
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	144.1
[M+Na]+	264.98347	147.0
[M+NH4]+	260.02807	148.5
[M+K]+	280.95741	146.9
[M-H]-	240.98697	144.0
[M+Na-2H]-	262.96892	147.1
[M]+	241.99370	143.2
[M]-	241.99480	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe