CID 21714191

3-(4-bromophenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CC(CC1=CC=C(C=C1)Br)C(=O)O

InChI

InChI=1S/C10H11BrO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)

InChIKey

KIXVFBKJEAPPAR-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 241.99425 Da
Monoisotopic Mass: 2.9
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	142.6
[M+Na]+	264.98347	145.3
[M+NH4]+	260.02807	147.0
[M+K]+	280.95741	146.0
[M-H]-	240.98697	142.4
[M+Na-2H]-	262.96892	145.4
[M]+	241.99370	141.6
[M]-	241.99480	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe