CID 3144134

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

Structural Information

Molecular Formula

C₈H₁₄ClNO

SMILES

C1CCCN(CC1)C(=O)CCl

InChI

InChI=1S/C8H14ClNO/c9-7-8(11)10-5-3-1-2-4-6-10/h1-7H2

InChIKey

OUYNYRUBFQVLEE-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 175.07639 Da
Monoisotopic Mass: 1.5
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]+	176.083666	131.4
[M+Na]+	198.065608	135.9
[M-H]-	174.069114	133.5
[M+NH4]+	193.110213	149.5
[M+K]+	214.039548	137.6
[M+H-H2O]+	158.073650	125.3
[M+HCOO]-	220.074591	145.3
[M+CH3COO]-	234.090241	179.3
[M+Na-2H]-	196.051056	135.6
[M]+	175.07584142	125.9
[M]-	175.07693858	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe