CID 11805554

1-(1,3-dioxaindan-5-yl)butan-1-one

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CCCC(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C11H12O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6H,2-3,7H2,1H3

InChIKey

VHOZZIUFGVJOEL-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 192.07864 Da
Monoisotopic Mass: 2.1
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]+	193.08592	139.8
[M+Na]+	215.06786	147.8
[M-H]-	191.07136	145.6
[M+NH4]+	210.11246	159.6
[M+K]+	231.04180	148.2
[M+H-H2O]+	175.07590	134.8
[M+HCOO]-	237.07684	160.9
[M+CH3COO]-	251.09249	182.4
[M+Na-2H]-	213.05331	146.5
[M]+	192.07809	143.1
[M]-	192.07919	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe