CID 660946

7017-49-4

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

CCOC1=C(C=C(C=C1)Br)CC(=O)O

InChI

InChI=1S/C10H11BrO3/c1-2-14-9-4-3-8(11)5-7(9)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)

InChIKey

JMISCCIZDRPSNS-UHFFFAOYSA-N

Compound name

2-(5-bromo-2-ethoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
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]+	258.99645	146.9
[M+Na]+	280.97839	158.0
[M-H]-	256.98189	152.1
[M+NH4]+	276.02299	166.9
[M+K]+	296.95233	147.3
[M+H-H2O]+	240.98643	146.9
[M+HCOO]-	302.98737	166.9
[M+CH3COO]-	317.00302	190.1
[M+Na-2H]-	278.96384	152.4
[M]+	257.98862	167.3
[M]-	257.98972	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.