CID 86020

16503-46-1

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

DJQJKQPODCNTSE-UHFFFAOYSA-N

Compound name

2-bromo-4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 241.99425 Da
Monoisotopic Mass: 2.8
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]+	243.001526	146.5
[M+Na]+	264.983468	155.8
[M-H]-	240.986974	151.1
[M+NH4]+	260.028073	166.6
[M+K]+	280.957408	145.0
[M+H-H2O]+	224.991510	146.5
[M+HCOO]-	286.992451	165.4
[M+CH3COO]-	301.008101	186.8
[M+Na-2H]-	262.968916	152.0
[M]+	241.99370142	164.3
[M]-	241.99479858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe