CID 3860328

15817-85-3

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CCC1=C(OC2=CC=CC=C21)C(=O)C

InChI

InChI=1S/C12H12O2/c1-3-9-10-6-4-5-7-11(10)14-12(9)8(2)13/h4-7H,3H2,1-2H3

InChIKey

UZSCWWHVZCNFKQ-UHFFFAOYSA-N

Compound name

1-(3-ethyl-1-benzofuran-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 188.08372 Da
Monoisotopic Mass: 3.1
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]+	189.09100	137.7
[M+Na]+	211.07294	152.0
[M+NH4]+	206.11754	147.0
[M+K]+	227.04688	147.2
[M-H]-	187.07644	141.5
[M+Na-2H]-	209.05839	144.0
[M]+	188.08317	140.9
[M]-	188.08427	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe