CID 17826958

196597-68-9

Structural Information

Molecular Formula

C₁₁H₁₁BrO₃

SMILES

C1COC2=C1C=C(C=C2Br)CCC(=O)O

InChI

InChI=1S/C11H11BrO3/c12-9-6-7(1-2-10(13)14)5-8-3-4-15-11(8)9/h5-6H,1-4H2,(H,13,14)

InChIKey

LEJFSDNAVHINDO-UHFFFAOYSA-N

Compound name

3-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 269.98917 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]+	270.99645	154.9
[M+Na]+	292.97839	166.0
[M-H]-	268.98189	161.4
[M+NH4]+	288.02299	175.9
[M+K]+	308.95233	156.1
[M+H-H2O]+	252.98643	155.7
[M+HCOO]-	314.98737	173.0
[M+CH3COO]-	329.00302	190.8
[M+Na-2H]-	290.96384	160.2
[M]+	269.98862	174.5
[M]-	269.98972	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe