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: 20
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	124.5
[M+Na]+	187.03657	131.0
[M-H]-	163.04007	131.5
[M+NH4]+	182.08117	142.4
[M+K]+	203.01051	135.6
[M+H-H2O]+	147.04461	120.5
[M+HCOO]-	209.04555	144.6
[M+CH3COO]-	223.06120	138.5
[M+Na-2H]-	185.02202	134.9
[M]+	164.04680	122.6
[M]-	164.04790	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe