CID 66451

Acediasulfone

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₄S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCC(=O)O

InChI

InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)

InChIKey

FKKUMFTYSTZUJG-UHFFFAOYSA-N

Compound name

2-[4-(4-aminophenyl)sulfonylanilino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2316
Patents: 306.0674 Da
Monoisotopic Mass: 1.0
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]+	307.07468	166.4
[M+Na]+	329.05662	172.9
[M-H]-	305.06012	171.4
[M+NH4]+	324.10122	179.7
[M+K]+	345.03056	168.2
[M+H-H2O]+	289.06466	158.8
[M+HCOO]-	351.06560	184.1
[M+CH3COO]-	365.08125	202.6
[M+Na-2H]-	327.04207	169.9
[M]+	306.06685	166.5
[M]-	306.06795	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe