CID 773446

116035-58-6

Structural Information

Molecular Formula

C₉H₁₀BrNO₄S

SMILES

C1=CC(=CC=C1S(=O)(=O)NCCC(=O)O)Br

InChI

InChI=1S/C9H10BrNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)

InChIKey

CAZJUADETXHVJK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 306.9514 Da
Monoisotopic Mass: 1.1
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]+	307.95868	148.2
[M+Na]+	329.94062	158.7
[M-H]-	305.94412	153.1
[M+NH4]+	324.98522	166.0
[M+K]+	345.91456	146.3
[M+H-H2O]+	289.94866	147.6
[M+HCOO]-	351.94960	163.5
[M+CH3COO]-	365.96525	195.2
[M+Na-2H]-	327.92607	154.1
[M]+	306.95085	168.7
[M]-	306.95195	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.