CID 2051940

2-chloro-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-one

Structural Information

Molecular Formula
C13H17ClN2O4S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CCl
InChI
InChI=1S/C13H17ClN2O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
InChIKey
KADYJZKMMKSOLG-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.05975 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06703 170.8
[M+Na]+ 355.04897 177.7
[M-H]- 331.05247 174.5
[M+NH4]+ 350.09357 183.0
[M+K]+ 371.02291 173.5
[M+H-H2O]+ 315.05701 163.4
[M+HCOO]- 377.05795 177.8
[M+CH3COO]- 391.07360 201.6
[M+Na-2H]- 353.03442 172.0
[M]+ 332.05920 173.6
[M]- 332.06030 173.6
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