CID 2052038

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethan-1-one

Structural Information

Molecular Formula
C12H15ClN2O3S
SMILES
C1CN(CCN1C(=O)CCl)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H15ClN2O3S/c13-10-12(16)14-6-8-15(9-7-14)19(17,18)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
TYOQEDJEURTNRB-UHFFFAOYSA-N
Compound name
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

302.0492 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05648 164.0
[M+Na]+ 325.03842 170.8
[M-H]- 301.04192 167.5
[M+NH4]+ 320.08302 177.3
[M+K]+ 341.01236 166.1
[M+H-H2O]+ 285.04646 156.7
[M+HCOO]- 347.04740 171.1
[M+CH3COO]- 361.06305 195.3
[M+Na-2H]- 323.02387 166.0
[M]+ 302.04865 164.7
[M]- 302.04975 164.7
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

patents stripe