CID 2339313

263897-19-4

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₄S

SMILES

CCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)

InChIKey

FJDYPIZFPSVWCA-UHFFFAOYSA-N

Compound name

2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 332.05975 Da
Monoisotopic Mass: -0.9
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]+	333.067026	170.4
[M+Na]+	355.048968	177.6
[M-H]-	331.052474	173.0
[M+NH4]+	350.093573	182.1
[M+K]+	371.022908	172.6
[M+H-H2O]+	315.057010	163.6
[M+HCOO]-	377.057951	175.8
[M+CH3COO]-	391.073601	201.2
[M+Na-2H]-	353.034416	170.6
[M]+	332.05920142	171.9
[M]-	332.06029858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe