CID 211314

22891-52-7

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

C1COC(=O)C2=CC=CC=C2O1

InChI

InChI=1S/C9H8O3/c10-9-7-3-1-2-4-8(7)11-5-6-12-9/h1-4H,5-6H2

InChIKey

PYVNMBGWXYJCCL-UHFFFAOYSA-N

Compound name

2,3-dihydro-1,4-benzodioxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 164.04735 Da
Monoisotopic Mass: 1.5
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	132.1
[M+Na]+	187.03657	143.6
[M+NH4]+	182.08117	140.3
[M+K]+	203.01051	139.6
[M-H]-	163.04007	136.5
[M+Na-2H]-	185.02202	137.6
[M]+	164.04680	135.0
[M]-	164.04790	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe