CID 9115291

221289-97-0

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₃S

SMILES

C1CN(CCN1C(=O)CCl)S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C13H17ClN2O3S/c14-10-13(17)15-6-8-16(9-7-15)20(18,19)11-12-4-2-1-3-5-12/h1-5H,6-11H2

InChIKey

UDWPDBKKCGKGEJ-UHFFFAOYSA-N

Compound name

1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 316.06485 Da
Monoisotopic Mass: 0.9
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]+	317.072126	168.3
[M+Na]+	339.054068	174.7
[M-H]-	315.057574	171.6
[M+NH4]+	334.098673	181.0
[M+K]+	355.028008	169.8
[M+H-H2O]+	299.062110	160.8
[M+HCOO]-	361.063051	175.1
[M+CH3COO]-	375.078701	198.3
[M+Na-2H]-	337.039516	169.9
[M]+	316.06430142	169.4
[M]-	316.06539858	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe