CID 16773930

2-[(4-bromophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula

C₉H₉BrO₂S

SMILES

CC(C(=O)O)SC1=CC=C(C=C1)Br

InChI

InChI=1S/C9H9BrO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)

InChIKey

BOZTVOOYSYAINR-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 259.95065 Da
Monoisotopic Mass: 3.1
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]+	260.95793	134.2
[M+Na]+	282.93987	136.6
[M+NH4]+	277.98447	139.1
[M+K]+	298.91381	136.5
[M-H]-	258.94337	134.3
[M+Na-2H]-	280.92532	137.4
[M]+	259.95010	133.7
[M]-	259.95120	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe