CID 14209027

115840-34-1

Structural Information

Molecular Formula

C₉H₁₆ClNO

SMILES

CC(C(=O)N1CCCCCC1)Cl

InChI

InChI=1S/C9H16ClNO/c1-8(10)9(12)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3

InChIKey

FZICYJAARJPVGH-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-2-chloropropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 189.09204 Da
Monoisotopic Mass: 1.9
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]+	190.099316	134.9
[M+Na]+	212.081258	138.8
[M-H]-	188.084764	137.0
[M+NH4]+	207.125863	152.5
[M+K]+	228.055198	140.8
[M+H-H2O]+	172.089300	128.8
[M+HCOO]-	234.090241	147.6
[M+CH3COO]-	248.105891	183.0
[M+Na-2H]-	210.066706	137.5
[M]+	189.09149142	129.3
[M]-	189.09258858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe