CID 315575

6786-30-7

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1CC(=O)C2=CC=CC=C2OC1

InChI

InChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2

InChIKey

KNTMEDNZPJADJU-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 227
Patents: 162.06808 Da
Monoisotopic Mass: 1.7
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]+	163.07536	131.2
[M+Na]+	185.05730	142.7
[M+NH4]+	180.10190	139.9
[M+K]+	201.03124	137.8
[M-H]-	161.06080	134.9
[M+Na-2H]-	183.04275	137.5
[M]+	162.06753	133.9
[M]-	162.06863	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe