CID 2345085

15939-85-2

Structural Information

Molecular Formula

C₈H₇BrO₂S

SMILES

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

InChI

InChI=1S/C8H7BrO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

KQUNWFXSYMIICT-UHFFFAOYSA-N

Compound name

2-(2-bromophenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 245.93501 Da
Monoisotopic Mass: 2.7
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]+	246.94229	131.2
[M+Na]+	268.92423	134.1
[M+NH4]+	263.96883	136.4
[M+K]+	284.89817	133.4
[M-H]-	244.92773	131.5
[M+Na-2H]-	266.90968	134.8
[M]+	245.93446	130.9
[M]-	245.93556	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe