CID 80597

M-bromobenzenethiol

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Br)S

InChI

InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H

InChIKey

HNGQQUDFJDROPY-UHFFFAOYSA-N

Compound name

3-bromobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3831
Patents: 187.92953 Da
Monoisotopic Mass: 3.2
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]+	188.93681	119.3
[M+Na]+	210.91875	132.9
[M-H]-	186.92225	126.8
[M+NH4]+	205.96335	143.8
[M+K]+	226.89269	121.8
[M+H-H2O]+	170.92679	120.8
[M+HCOO]-	232.92773	137.6
[M+CH3COO]-	246.94338	178.3
[M+Na-2H]-	208.90420	127.1
[M]+	187.92898	139.5
[M]-	187.93008	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe