CID 16776242

13735-04-1

Structural Information

Molecular Formula

C₉H₉BrO₂S

SMILES

C1=CC(=CC=C1SCCC(=O)O)Br

InChI

InChI=1S/C9H9BrO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)

InChIKey

CGKAMPCZJIBUGT-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 259.95065 Da
Monoisotopic Mass: 2.6
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]+	260.95793	139.6
[M+Na]+	282.93987	151.0
[M-H]-	258.94337	144.9
[M+NH4]+	277.98447	160.1
[M+K]+	298.91381	138.8
[M+H-H2O]+	242.94791	140.1
[M+HCOO]-	304.94885	155.0
[M+CH3COO]-	318.96450	187.8
[M+Na-2H]-	280.92532	144.2
[M]+	259.95010	160.3
[M]-	259.95120	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe