CID 12253943

Azepane-2,5-dione

Structural Information

Molecular Formula

SMILES

C1CC(=O)NCCC1=O

InChI

InChI=1S/C6H9NO2/c8-5-1-2-6(9)7-4-3-5/h1-4H2,(H,7,9)

InChIKey

LXHOPZDMESSDCP-UHFFFAOYSA-N

Compound name

azepane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 127.06333 Da
Monoisotopic Mass: -1.1
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]+	128.07061	122.4
[M+Na]+	150.05255	131.0
[M+NH4]+	145.09715	129.3
[M+K]+	166.02649	127.9
[M-H]-	126.05605	122.3
[M+Na-2H]-	148.03800	126.9
[M]+	127.06278	123.3
[M]-	127.06388	123.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe