CID 3066937

1-(2,4-dimethylallophanoyl)-4-(4-chlorophenyl)piperazine

Structural Information

Molecular Formula

C₁₄H₁₉ClN₄O₂

SMILES

CNC(=O)N(C)C(=O)N1CCN(CC1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H19ClN4O2/c1-16-13(20)17(2)14(21)19-9-7-18(8-10-19)12-5-3-11(15)4-6-12/h3-6H,7-10H2,1-2H3,(H,16,20)

InChIKey

FTGMMLMFHUBVSX-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-N-methyl-N-(methylcarbamoyl)piperazine-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.11966 Da
Monoisotopic Mass: 2.1
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]+	311.126936	171.5
[M+Na]+	333.108878	176.3
[M-H]-	309.112384	176.1
[M+NH4]+	328.153483	184.2
[M+K]+	349.082818	173.3
[M+H-H2O]+	293.116920	162.6
[M+HCOO]-	355.117861	185.9
[M+CH3COO]-	369.133511	209.4
[M+Na-2H]-	331.094326	172.8
[M]+	310.11911142	170.2
[M]-	310.12020858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.