CID 14042949

6860-95-3

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC(=O)C1=CC2=C(C=C1)OC(O2)(C)C

InChI

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

InChIKey

TXWJXRISMHEQSA-UHFFFAOYSA-N

Compound name

1-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 192.07864 Da
Monoisotopic Mass: 1.3
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	138.3
[M+Na]+	215.06786	150.9
[M+NH4]+	210.11246	148.4
[M+K]+	231.04180	146.0
[M-H]-	191.07136	142.6
[M+Na-2H]-	213.05331	143.8
[M]+	192.07809	141.5
[M]-	192.07919	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe