CID 252493

1-(azepan-1-yl)butane-1,3-dione

Structural Information

Molecular Formula

C₁₀H₁₇NO₂

SMILES

CC(=O)CC(=O)N1CCCCCC1

InChI

InChI=1S/C10H17NO2/c1-9(12)8-10(13)11-6-4-2-3-5-7-11/h2-8H2,1H3

InChIKey

FVCYDMFGFDHYDW-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.12593 Da
Monoisotopic Mass: 0.8
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]+	184.133206	135.6
[M+Na]+	206.115148	137.9
[M-H]-	182.118654	137.9
[M+NH4]+	201.159753	152.4
[M+K]+	222.089088	141.6
[M+H-H2O]+	166.123190	129.3
[M+HCOO]-	228.124131	152.6
[M+CH3COO]-	242.139781	183.2
[M+Na-2H]-	204.100596	138.1
[M]+	183.12538142	129.3
[M]-	183.12647858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.