CID 2776340

18494-87-6

Structural Information

Molecular Formula

C₈H₅ClO₂S₂

SMILES

C1=CC=C2C(=C1)C(=CS2)S(=O)(=O)Cl

InChI

InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H

InChIKey

WYYRQMZTUXFUTC-UHFFFAOYSA-N

Compound name

1-benzothiophene-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 284
Patents: 231.94196 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]+	232.949236	144.9
[M+Na]+	254.931178	158.1
[M-H]-	230.934684	151.0
[M+NH4]+	249.975783	167.8
[M+K]+	270.905118	152.5
[M+H-H2O]+	214.939220	141.9
[M+HCOO]-	276.940161	156.0
[M+CH3COO]-	290.955811	181.9
[M+Na-2H]-	252.916626	149.4
[M]+	231.94141142	152.1
[M]-	231.94250858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe