CID 13731006

33842-14-7

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

CC(=O)C1=C2C(=CC=C1)OCO2

InChI

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

InChIKey

OFSKUXTYCXGOIU-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 164.04735 Da
Monoisotopic Mass: 1.4
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]+	165.05463	130.2
[M+Na]+	187.03657	142.7
[M+NH4]+	182.08117	139.1
[M+K]+	203.01051	139.7
[M-H]-	163.04007	134.4
[M+Na-2H]-	185.02202	134.7
[M]+	164.04680	133.1
[M]-	164.04790	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe