CID 2051954

736146-17-1

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)O

InChI

InChI=1S/C15H20N2O5S/c1-12-2-4-13(5-3-12)23(21,22)17-10-8-16(9-11-17)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)

InChIKey

BEKZSJOPYQGNLS-UHFFFAOYSA-N

Compound name

4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 340.10928 Da
Monoisotopic Mass: 0.1
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]+	341.116556	176.1
[M+Na]+	363.098498	180.8
[M-H]-	339.102004	177.9
[M+NH4]+	358.143103	185.9
[M+K]+	379.072438	177.3
[M+H-H2O]+	323.106540	168.1
[M+HCOO]-	385.107481	184.8
[M+CH3COO]-	399.123131	203.9
[M+Na-2H]-	361.083946	175.6
[M]+	340.10873142	176.0
[M]-	340.10982858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.