CID 9115291

2-chloro-1-(4-phenylmethanesulfonylpiperazin-1-yl)ethan-1-one

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

0
Patents

316.06485 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07213 168.3
[M+Na]+ 339.05407 174.7
[M-H]- 315.05757 171.6
[M+NH4]+ 334.09867 181.0
[M+K]+ 355.02801 169.8
[M+H-H2O]+ 299.06211 160.8
[M+HCOO]- 361.06305 175.1
[M+CH3COO]- 375.07870 198.3
[M+Na-2H]- 337.03952 169.9
[M]+ 316.06430 169.4
[M]- 316.06540 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.