CID 11367177

2,3,4,5-tetrahydro-1-benzoxepin-3-one

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1CC2=CC=CC=C2OCC1=O

InChI

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

InChIKey

KKXKJOBVUSXAFR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
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

No literature data available for this compound.

Patent stripe

patents stripe