CID 4067244

26167-44-2

Structural Information

Molecular Formula

C₁₀H₇ClOS

SMILES

C1=CC=C2C(=C1)C(=CS2)C(=O)CCl

InChI

InChI=1S/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2

InChIKey

OTWORIPHJRKXBR-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-3-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 59
Patents: 209.99062 Da
Monoisotopic Mass: 3.4
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]+	210.997896	140.9
[M+Na]+	232.979838	152.5
[M-H]-	208.983344	146.6
[M+NH4]+	228.024443	164.5
[M+K]+	248.953778	147.5
[M+H-H2O]+	192.987880	137.0
[M+HCOO]-	254.988821	157.0
[M+CH3COO]-	269.004471	155.6
[M+Na-2H]-	230.965286	144.7
[M]+	209.99007142	147.1
[M]-	209.99116858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe