CID 2317225

29115-34-2

Structural Information

Molecular Formula

C₁₂H₁₁BrO₃

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)CBr

InChI

InChI=1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3

InChIKey

AHTASHQCOAXTTF-UHFFFAOYSA-N

Compound name

ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 281.98917 Da
Monoisotopic Mass: 3.4
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]+	282.99645	155.8
[M+Na]+	304.97839	169.0
[M-H]-	280.98189	164.2
[M+NH4]+	300.02299	177.3
[M+K]+	320.95233	159.5
[M+H-H2O]+	264.98643	156.3
[M+HCOO]-	326.98737	177.8
[M+CH3COO]-	341.00302	194.8
[M+Na-2H]-	302.96384	162.8
[M]+	281.98862	180.1
[M]-	281.98972	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe