CID 19656

3811-16-3

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₆S

SMILES

CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O

InChI

InChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)

InChIKey

KFTWTNRNXVBUCC-UHFFFAOYSA-N

Compound name

4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 314.05725 Da
Monoisotopic Mass: -1.7
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]+	315.064526	166.8
[M+Na]+	337.046468	171.4
[M-H]-	313.049974	168.6
[M+NH4]+	332.091073	179.6
[M+K]+	353.020408	169.1
[M+H-H2O]+	297.054510	159.8
[M+HCOO]-	359.055451	182.9
[M+CH3COO]-	373.071101	203.2
[M+Na-2H]-	335.031916	168.5
[M]+	314.05670142	169.2
[M]-	314.05779858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe