CID 2986876

N-(3-chloro-4-methylphenyl)-1-azepanecarboxamide

Structural Information

Molecular Formula

C₁₄H₁₉ClN₂O

SMILES

CC1=C(C=C(C=C1)NC(=O)N2CCCCCC2)Cl

InChI

InChI=1S/C14H19ClN2O/c1-11-6-7-12(10-13(11)15)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)

InChIKey

BNHNCDSXZJAZTF-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methylphenyl)azepane-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.1186 Da
Monoisotopic Mass: 3.9
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]+	267.125876	159.1
[M+Na]+	289.107818	163.8
[M-H]-	265.111324	164.4
[M+NH4]+	284.152423	173.9
[M+K]+	305.081758	164.1
[M+H-H2O]+	249.115860	151.4
[M+HCOO]-	311.116801	173.5
[M+CH3COO]-	325.132451	198.1
[M+Na-2H]-	287.093266	161.3
[M]+	266.11805142	153.6
[M]-	266.11914858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.