CID 76622

3162-29-6

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

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

InChI

InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

InChIKey

BMHMKWXYXFBWMI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 1143
Patents: 164.04735 Da
Monoisotopic Mass: 0.6
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]+	165.054626	129.9
[M+Na]+	187.036568	138.8
[M-H]-	163.040074	136.1
[M+NH4]+	182.081173	150.9
[M+K]+	203.010508	139.8
[M+H-H2O]+	147.044610	125.4
[M+HCOO]-	209.045551	151.8
[M+CH3COO]-	223.061201	176.4
[M+Na-2H]-	185.022016	137.8
[M]+	164.04680142	132.6
[M]-	164.04789858	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe