CID 351573

91280-33-0

Structural Information

Molecular Formula

C₁₁H₁₅NO₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)O)C(=O)O

InChI

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

InChIKey

SZILOGOOPIXJAQ-UHFFFAOYSA-N

Compound name

3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 273.0671 Da
Monoisotopic Mass: 0.6
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	157.7
[M+Na]+	296.056318	162.8
[M-H]-	272.059824	158.4
[M+NH4]+	291.100923	172.1
[M+K]+	312.030258	160.4
[M+H-H2O]+	256.064360	151.7
[M+HCOO]-	318.065301	171.1
[M+CH3COO]-	332.080951	193.3
[M+Na-2H]-	294.041766	158.5
[M]+	273.06655142	158.9
[M]-	273.06764858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe