CID 7023020

1,4-oxazepan-5-one

Structural Information

Molecular Formula

SMILES

C1COCCNC1=O

InChI

InChI=1S/C5H9NO2/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)

InChIKey

OXDIYMHNQAWSCL-UHFFFAOYSA-N

Compound name

1,4-oxazepan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 332
Patents: 115.06333 Da
Monoisotopic Mass: -0.9
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]+	116.07061	121.0
[M+Na]+	138.05255	129.7
[M+NH4]+	133.09715	128.1
[M+K]+	154.02649	126.9
[M-H]-	114.05605	122.3
[M+Na-2H]-	136.03800	125.5
[M]+	115.06278	122.4
[M]-	115.06388	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe