CID 14365710

121146-18-7

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

CCC1C2=C(C=C(C=C2)Br)C(=O)O1

InChI

InChI=1S/C10H9BrO2/c1-2-9-7-4-3-6(11)5-8(7)10(12)13-9/h3-5,9H,2H2,1H3

InChIKey

UGUYFSKFXCUNFI-UHFFFAOYSA-N

Compound name

6-bromo-3-ethyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.97859 Da
Monoisotopic Mass: 2.7
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]+	240.985866	145.2
[M+Na]+	262.967808	158.7
[M-H]-	238.971314	153.6
[M+NH4]+	258.012413	168.6
[M+K]+	278.941748	148.9
[M+H-H2O]+	222.975850	146.5
[M+HCOO]-	284.976791	165.9
[M+CH3COO]-	298.992441	188.8
[M+Na-2H]-	260.953256	152.2
[M]+	239.97804142	166.0
[M]-	239.97913858	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe