CID 172537

63503-98-0

Structural Information

Molecular Formula

C₁₀H₁₁NO₅S

SMILES

CC(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C10H11NO5S/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16)

InChIKey

GRLSWESXIFWOBF-UHFFFAOYSA-N

Compound name

4-(3-oxobutanoylamino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 220
Patents: 257.0358 Da
Monoisotopic Mass: 0.3
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]+	258.04308	154.4
[M+Na]+	280.02502	162.7
[M+NH4]+	275.06962	159.3
[M+K]+	295.99896	158.5
[M-H]-	256.02852	153.0
[M+Na-2H]-	278.01047	157.5
[M]+	257.03525	155.2
[M]-	257.03635	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe