CID 2051934

4-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₆S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)O

InChI

InChI=1S/C15H20N2O6S/c1-23-12-2-4-13(5-3-12)24(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

ABCDJDYPJYKEMH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.10422 Da
Monoisotopic Mass: -0.3
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]+	357.111496	178.6
[M+Na]+	379.093438	183.0
[M-H]-	355.096944	180.4
[M+NH4]+	374.138043	187.7
[M+K]+	395.067378	180.2
[M+H-H2O]+	339.101480	170.4
[M+HCOO]-	401.102421	187.5
[M+CH3COO]-	415.118071	206.1
[M+Na-2H]-	377.078886	178.5
[M]+	356.10367142	180.0
[M]-	356.10476858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.