CID 3052161

1-(cyclohexylcarbonyl)hexahydro-1h-azepine

Structural Information

Molecular Formula

C₁₃H₂₃NO

SMILES

C1CCCN(CC1)C(=O)C2CCCCC2

InChI

InChI=1S/C13H23NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h12H,1-11H2

InChIKey

UATTZKYRVHOFRE-UHFFFAOYSA-N

Compound name

azepan-1-yl(cyclohexyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 209.17796 Da
Monoisotopic Mass: 3.0
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]+	210.18524	147.8
[M+Na]+	232.16718	147.2
[M-H]-	208.17068	151.7
[M+NH4]+	227.21178	163.0
[M+K]+	248.14112	149.2
[M+H-H2O]+	192.17522	140.3
[M+HCOO]-	254.17616	161.5
[M+CH3COO]-	268.19181	186.8
[M+Na-2H]-	230.15263	148.9
[M]+	209.17741	135.8
[M]-	209.17851	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe