CID 2442139

560995-22-4

Structural Information

Molecular Formula
C14H17ClN2O5S
SMILES
C1CN(CCN1C(=O)CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKey
NRUGVPOQQGHVOC-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.05466 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06194 176.7
[M+Na]+ 383.04388 186.4
[M+NH4]+ 378.08848 181.2
[M+K]+ 399.01782 181.0
[M-H]- 359.04738 175.7
[M+Na-2H]- 381.02933 180.0
[M]+ 360.05411 178.1
[M]- 360.05521 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.