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: 19
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]+	163.075356	126.3
[M+Na]+	185.057298	132.3
[M-H]-	161.060804	132.5
[M+NH4]+	180.101903	145.5
[M+K]+	201.031238	135.3
[M+H-H2O]+	145.065340	122.3
[M+HCOO]-	207.066281	146.8
[M+CH3COO]-	221.081931	139.9
[M+Na-2H]-	183.042746	135.3
[M]+	162.06753142	122.7
[M]-	162.06862858	122.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe