CID 4713666

3-[(4-ethylpiperazin-1-yl)sulfonyl]aniline

Structural Information

Molecular Formula

C₁₂H₁₉N₃O₂S

SMILES

CCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)N

InChI

InChI=1S/C12H19N3O2S/c1-2-14-6-8-15(9-7-14)18(16,17)12-5-3-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3

InChIKey

WRSXVRQLSKYZMN-UHFFFAOYSA-N

Compound name

3-(4-ethylpiperazin-1-yl)sulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.1198 Da
Monoisotopic Mass: 0.6
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]+	270.127076	161.0
[M+Na]+	292.109018	167.4
[M-H]-	268.112524	164.0
[M+NH4]+	287.153623	174.5
[M+K]+	308.082958	163.0
[M+H-H2O]+	252.117060	152.9
[M+HCOO]-	314.118001	173.6
[M+CH3COO]-	328.133651	195.7
[M+Na-2H]-	290.094466	163.1
[M]+	269.11925142	158.3
[M]-	269.12034858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.