CID 2424057

3-(4-ethoxybenzenesulfonamido)propanoic acid

Structural Information

Molecular Formula

C₁₁H₁₅NO₅S

SMILES

CCOC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)O

InChI

InChI=1S/C11H15NO5S/c1-2-17-9-3-5-10(6-4-9)18(15,16)12-8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)

InChIKey

KWJIEQMATLWFQD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.0671 Da
Monoisotopic Mass: 0.7
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]+	274.074376	158.0
[M+Na]+	296.056318	164.3
[M-H]-	272.059824	160.1
[M+NH4]+	291.100923	173.4
[M+K]+	312.030258	161.5
[M+H-H2O]+	256.064360	151.5
[M+HCOO]-	318.065301	175.0
[M+CH3COO]-	332.080951	193.8
[M+Na-2H]-	294.041766	161.3
[M]+	273.06655142	162.3
[M]-	273.06764858	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.