CID 70531

1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanone

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)C1COC2=CC=CC=C2O1

InChI

InChI=1S/C10H10O3/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,10H,6H2,1H3

InChIKey

KVCWAZWJLMNADA-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 96
Patents: 178.06299 Da
Monoisotopic Mass: 1.6
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]+	179.070266	134.0
[M+Na]+	201.052208	141.5
[M-H]-	177.055714	139.8
[M+NH4]+	196.096813	152.4
[M+K]+	217.026148	142.4
[M+H-H2O]+	161.060250	128.2
[M+HCOO]-	223.061191	153.3
[M+CH3COO]-	237.076841	179.9
[M+Na-2H]-	199.037656	142.9
[M]+	178.06244142	134.8
[M]-	178.06353858	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe