CID 2125312

757192-71-5

Structural Information

Molecular Formula

C₁₁H₁₃NO₅S

SMILES

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

InChI

InChI=1S/C11H13NO5S/c1-8(13)9-2-4-10(5-3-9)18(16,17)12-7-6-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15)

InChIKey

MSLGKCLYKIHMBJ-UHFFFAOYSA-N

Compound name

3-[(4-acetylphenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 271.05145 Da
Monoisotopic Mass: 0.1
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]+	272.058726	156.9
[M+Na]+	294.040668	163.1
[M-H]-	270.044174	159.1
[M+NH4]+	289.085273	172.1
[M+K]+	310.014608	160.3
[M+H-H2O]+	254.048710	150.6
[M+HCOO]-	316.049651	173.0
[M+CH3COO]-	330.065301	193.8
[M+Na-2H]-	292.026116	159.2
[M]+	271.05090142	159.9
[M]-	271.05199858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe