CID 557502

2228-79-7

Structural Information

Molecular Formula

SMILES

C1CC=CC(=O)NC1

InChI

InChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h2,4H,1,3,5H2,(H,7,8)

InChIKey

DGDYEWHHLLKNRD-UHFFFAOYSA-N

Compound name

1,2,3,4-tetrahydroazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 111.06841 Da
Monoisotopic Mass: 0.5
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]+	112.07569	118.5
[M+Na]+	134.05763	128.0
[M+NH4]+	129.10223	126.2
[M+K]+	150.03157	124.1
[M-H]-	110.06113	119.2
[M+Na-2H]-	132.04308	124.6
[M]+	111.06786	119.9
[M]-	111.06896	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe