CID 81635

7216-18-4

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

C1COC2=CC=CC=C2OC1

InChI

InChI=1S/C9H10O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5H,3,6-7H2

InChIKey

CBXMULHQEVXJDI-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1,5-benzodioxepine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 1754
Patents: 150.06808 Da
Monoisotopic Mass: 2.3
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]+	151.07536	130.0
[M+Na]+	173.05730	141.6
[M+NH4]+	168.10190	139.0
[M+K]+	189.03124	137.0
[M-H]-	149.06080	135.1
[M+Na-2H]-	171.04275	136.3
[M]+	150.06753	133.2
[M]-	150.06863	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe