CID 68350

Succisulfone

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₅S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O

InChI

InChI=1S/C16H16N2O5S/c17-11-1-5-13(6-2-11)24(22,23)14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)

InChIKey

QAJQUUOBVOKLOD-UHFFFAOYSA-N

Compound name

4-[4-(4-aminophenyl)sulfonylanilino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1414
Patents: 348.078 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]+	349.085276	177.5
[M+Na]+	371.067218	182.7
[M-H]-	347.070724	182.1
[M+NH4]+	366.111823	188.7
[M+K]+	387.041158	178.3
[M+H-H2O]+	331.075260	169.5
[M+HCOO]-	393.076201	193.8
[M+CH3COO]-	407.091851	210.3
[M+Na-2H]-	369.052666	179.2
[M]+	348.07745142	178.2
[M]-	348.07854858	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe