CID 224468

3,3-dichloroazepan-2-one

Structural Information

Molecular Formula

C₆H₉Cl₂NO

SMILES

C1CCNC(=O)C(C1)(Cl)Cl

InChI

InChI=1S/C6H9Cl2NO/c7-6(8)3-1-2-4-9-5(6)10/h1-4H2,(H,9,10)

InChIKey

YBOFMSCOQHPFRN-UHFFFAOYSA-N

Compound name

3,3-dichloroazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 30
Patents: 181.00612 Da
Monoisotopic Mass: 1.6
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]+	182.013396	128.2
[M+Na]+	203.995338	135.9
[M-H]-	179.998844	129.0
[M+NH4]+	199.039943	147.9
[M+K]+	219.969278	135.3
[M+H-H2O]+	164.003380	123.2
[M+HCOO]-	226.004321	137.5
[M+CH3COO]-	240.019971	176.3
[M+Na-2H]-	201.980786	133.7
[M]+	181.00557142	122.1
[M]-	181.00666858	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe