CID 95682

28281-49-4

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3

InChIKey

RVBJGSPBFIUTTR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 111
Patents: 178.06299 Da
Monoisotopic Mass: 1.7
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]+	179.07027	134.8
[M+Na]+	201.05221	147.1
[M+NH4]+	196.09681	143.5
[M+K]+	217.02615	143.9
[M-H]-	177.05571	139.0
[M+Na-2H]-	199.03766	139.0
[M]+	178.06244	137.7
[M]-	178.06354	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe