CID 20312811

10506-24-8

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OC(=S)Cl)Br

InChI

InChI=1S/C7H4BrClOS/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H

InChIKey

YEXUTIWIPCHCOH-UHFFFAOYSA-N

Compound name

O-(4-bromophenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 249.88548 Da
Monoisotopic Mass: 4.0
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]+	250.89276	131.2
[M+Na]+	272.87470	145.1
[M-H]-	248.87820	138.5
[M+NH4]+	267.91930	154.0
[M+K]+	288.84864	132.1
[M+H-H2O]+	232.88274	133.3
[M+HCOO]-	294.88368	144.3
[M+CH3COO]-	308.89933	185.8
[M+Na-2H]-	270.86015	137.1
[M]+	249.88493	153.4
[M]-	249.88603	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe