CID 795858

436087-23-9

Structural Information

Molecular Formula

C₁₄H₁₉ClN₂O

SMILES

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)CCl

InChI

InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)

InChIKey

MGNASFRGYKAMPD-UHFFFAOYSA-N

Compound name

N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2
Patents: 266.1186 Da
Monoisotopic Mass: 3.0
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]+	267.12588	159.0
[M+Na]+	289.10782	162.6
[M-H]-	265.11132	163.8
[M+NH4]+	284.15242	173.3
[M+K]+	305.08176	162.8
[M+H-H2O]+	249.11586	150.9
[M+HCOO]-	311.11680	173.3
[M+CH3COO]-	325.13245	197.6
[M+Na-2H]-	287.09327	161.8
[M]+	266.11805	153.1
[M]-	266.11915	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe