CID 2303937

42943-68-0

Structural Information

Molecular Formula

C₉H₉BrO₂S

SMILES

CC1=C(C=CC(=C1)Br)SCC(=O)O

InChI

InChI=1S/C9H9BrO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

InChIKey

QHBXVUSHFQLTOB-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-methylphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
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	135.4
[M+Na]+	282.93987	138.4
[M+NH4]+	277.98447	140.4
[M+K]+	298.91381	137.7
[M-H]-	258.94337	135.7
[M+Na-2H]-	280.92532	138.6
[M]+	259.95010	135.1
[M]-	259.95120	135.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.