CID 112206

70394-23-9

Structural Information

Molecular Formula

C₈H₁₆N₂O

SMILES

CN(C)C1CCCCNC1=O

InChI

InChI=1S/C8H16N2O/c1-10(2)7-5-3-4-6-9-8(7)11/h7H,3-6H2,1-2H3,(H,9,11)

InChIKey

CFZGIDYCUWFUJR-UHFFFAOYSA-N

Compound name

3-(dimethylamino)azepan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 173
Patents: 156.12627 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]+	157.133546	130.2
[M+Na]+	179.115488	133.2
[M-H]-	155.118994	132.9
[M+NH4]+	174.160093	148.0
[M+K]+	195.089428	137.2
[M+H-H2O]+	139.123530	123.7
[M+HCOO]-	201.124471	149.2
[M+CH3COO]-	215.140121	181.8
[M+Na-2H]-	177.100936	134.2
[M]+	156.12572142	122.8
[M]-	156.12681858	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe