CID 15158645

128852-11-9

Structural Information

Molecular Formula

C₈H₄BrClO₂S₂

SMILES

C1=CC=C2C(=C1)C(=C(S2)S(=O)(=O)Cl)Br

InChI

InChI=1S/C8H4BrClO2S2/c9-7-5-3-1-2-4-6(5)13-8(7)14(10,11)12/h1-4H

InChIKey

XWBNYRFXRRDTBI-UHFFFAOYSA-N

Compound name

3-bromo-1-benzothiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 309.85245 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]+	310.85973	141.8
[M+Na]+	332.84167	159.6
[M-H]-	308.84517	150.9
[M+NH4]+	327.88627	165.8
[M+K]+	348.81561	145.6
[M+H-H2O]+	292.84971	145.4
[M+HCOO]-	354.85065	151.5
[M+CH3COO]-	368.86630	192.7
[M+Na-2H]-	330.82712	148.6
[M]+	309.85190	167.5
[M]-	309.85300	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe