CID 12134865

194602-23-8

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₅S

SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C)C(=O)O

InChI

InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)

InChIKey

TXKSEEXWAGLOIY-UHFFFAOYSA-N

Compound name

2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 328.10928 Da
Monoisotopic Mass: -1.5
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]+	329.11656	173.3
[M+Na]+	351.09850	182.8
[M+NH4]+	346.14310	177.9
[M+K]+	367.07244	177.7
[M-H]-	327.10200	172.8
[M+Na-2H]-	349.08395	176.6
[M]+	328.10873	174.6
[M]-	328.10983	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe