CID 3072306

141511-19-5

Structural Information

Molecular Formula

C₁₄H₁₉ClN₂O

SMILES

CCCC(=O)N1CCN(CC1)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C14H19ClN2O/c1-2-4-14(18)17-9-7-16(8-10-17)13-6-3-5-12(15)11-13/h3,5-6,11H,2,4,7-10H2,1H3

InChIKey

RCLBORULQAJQCF-UHFFFAOYSA-N

Compound name

1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 266.1186 Da
Monoisotopic Mass: 2.8
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	161.7
[M+Na]+	289.107818	167.8
[M-H]-	265.111324	164.4
[M+NH4]+	284.152423	176.1
[M+K]+	305.081758	162.9
[M+H-H2O]+	249.115860	153.1
[M+HCOO]-	311.116801	173.8
[M+CH3COO]-	325.132451	195.7
[M+Na-2H]-	287.093266	163.6
[M]+	266.11805142	160.2
[M]-	266.11914858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe