CID 42799

58621-51-5

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1CC2=C(O1)C=CC(=C2)C(=O)C

InChI

InChI=1S/C11H12O2/c1-7-5-10-6-9(8(2)12)3-4-11(10)13-7/h3-4,6-7H,5H2,1-2H3

InChIKey

MORJCRDAGOARLY-UHFFFAOYSA-N

Compound name

1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 176.08372 Da
Monoisotopic Mass: 2.0
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]+	177.09100	135.8
[M+Na]+	199.07294	144.7
[M-H]-	175.07644	141.4
[M+NH4]+	194.11754	157.9
[M+K]+	215.04688	143.7
[M+H-H2O]+	159.08098	131.0
[M+HCOO]-	221.08192	157.7
[M+CH3COO]-	235.09757	181.4
[M+Na-2H]-	197.05839	141.0
[M]+	176.08317	137.4
[M]-	176.08427	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe