CID 2388825

150612-59-2

Structural Information

Molecular Formula

C₁₂H₁₁BrO₃

SMILES

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)C

InChI

InChI=1S/C12H11BrO3/c1-3-15-12(14)11-7(2)9-6-8(13)4-5-10(9)16-11/h4-6H,3H2,1-2H3

InChIKey

WJZILNCGMYSKQQ-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 140
Patents: 281.98917 Da
Monoisotopic Mass: 3.9
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]+	282.99645	155.1
[M+Na]+	304.97839	169.1
[M-H]-	280.98189	163.9
[M+NH4]+	300.02299	176.9
[M+K]+	320.95233	159.7
[M+H-H2O]+	264.98643	155.8
[M+HCOO]-	326.98737	177.0
[M+CH3COO]-	341.00302	196.0
[M+Na-2H]-	302.96384	161.6
[M]+	281.98862	179.8
[M]-	281.98972	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe