CID 112766

Benzo[b]thiophen-3(2h)-one, 4,7-dichloro-

Structural Information

Molecular Formula

C₈H₄Cl₂OS

SMILES

C1C(=O)C2=C(C=CC(=C2S1)Cl)Cl

InChI

InChI=1S/C8H4Cl2OS/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-2H,3H2

InChIKey

RXBGQMAHSXLVLU-UHFFFAOYSA-N

Compound name

4,7-dichloro-1-benzothiophen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 217.93599 Da
Monoisotopic Mass: 3.3
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]+	218.94327	140.4
[M+Na]+	240.92521	153.0
[M-H]-	216.92871	145.6
[M+NH4]+	235.96981	164.3
[M+K]+	256.89915	147.2
[M+H-H2O]+	200.93325	138.0
[M+HCOO]-	262.93419	150.1
[M+CH3COO]-	276.94984	154.8
[M+Na-2H]-	238.91066	142.4
[M]+	217.93544	145.2
[M]-	217.93654	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe