CID 4738872

1043554-68-2

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₄S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H14N2O4S/c14-11(15)9-1-3-10(4-2-9)18(16,17)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)

InChIKey

CQNOYCKJLKZRKY-UHFFFAOYSA-N

Compound name

4-piperazin-1-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 270.0674 Da
Monoisotopic Mass: -2.3
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]+	271.07468	158.1
[M+Na]+	293.05662	163.5
[M-H]-	269.06012	158.8
[M+NH4]+	288.10122	170.0
[M+K]+	309.03056	159.3
[M+H-H2O]+	253.06466	150.8
[M+HCOO]-	315.06560	167.3
[M+CH3COO]-	329.08125	186.7
[M+Na-2H]-	291.04207	160.4
[M]+	270.06685	154.3
[M]-	270.06795	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe