CID 4158494

64661-12-7

Structural Information

Molecular Formula

C₈H₁₃Cl₂NO

SMILES

C1CCCN(CC1)C(=O)C(Cl)Cl

InChI

InChI=1S/C8H13Cl2NO/c9-7(10)8(12)11-5-3-1-2-4-6-11/h7H,1-6H2

InChIKey

LPVPNRSVMLNXGQ-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-2,2-dichloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1858
Patents: 209.03741 Da
Monoisotopic Mass: 2.3
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]+	210.04469	135.8
[M+Na]+	232.02663	141.2
[M-H]-	208.03013	137.2
[M+NH4]+	227.07123	153.1
[M+K]+	248.00057	142.0
[M+H-H2O]+	192.03467	129.8
[M+HCOO]-	254.03561	144.2
[M+CH3COO]-	268.05126	184.7
[M+Na-2H]-	230.01208	138.4
[M]+	209.03686	130.8
[M]-	209.03796	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe