CID 2442820

568577-57-1

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₅S

SMILES

CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C13H16N2O5S/c1-10(16)14-5-7-15(8-6-14)21(19,20)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)

InChIKey

IIRUALMFSFVLCB-UHFFFAOYSA-N

Compound name

3-(4-acetylpiperazin-1-yl)sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 312.078 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]+	313.085276	167.5
[M+Na]+	335.067218	173.2
[M-H]-	311.070724	169.7
[M+NH4]+	330.111823	178.6
[M+K]+	351.041158	170.1
[M+H-H2O]+	295.075260	159.9
[M+HCOO]-	357.076201	176.9
[M+CH3COO]-	371.091851	198.0
[M+Na-2H]-	333.052666	168.0
[M]+	312.07745142	166.8
[M]-	312.07854858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe