CID 258328

Nsc87141

Structural Information

Molecular Formula

C₁₂H₁₅ClN₂O

SMILES

CC(=O)N1CCN(CC1)C2=CC=CC=C2Cl

InChI

InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3

InChIKey

LBSHKCUTMCYUOW-UHFFFAOYSA-N

Compound name

1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 238.0873 Da
Monoisotopic Mass: 1.9
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]+	239.094576	152.5
[M+Na]+	261.076518	159.6
[M-H]-	237.080024	155.7
[M+NH4]+	256.121123	168.1
[M+K]+	277.050458	155.1
[M+H-H2O]+	221.084560	144.4
[M+HCOO]-	283.085501	165.3
[M+CH3COO]-	297.101151	189.8
[M+Na-2H]-	259.061966	155.6
[M]+	238.08675142	150.4
[M]-	238.08784858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe