CID 519898

3-chlorobenzo[b]thiophene-2-carbonyl chloride

Structural Information

Molecular Formula

C₉H₄Cl₂OS

SMILES

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

InChI

InChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H

InChIKey

GWKSSMDJEWPKCM-UHFFFAOYSA-N

Compound name

3-chloro-1-benzothiophene-2-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 305
Patents: 229.93599 Da
Monoisotopic Mass: 4.4
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]+	230.943266	142.3
[M+Na]+	252.925208	155.4
[M-H]-	228.928714	147.9
[M+NH4]+	247.969813	165.7
[M+K]+	268.899148	149.4
[M+H-H2O]+	212.933250	139.6
[M+HCOO]-	274.934191	153.6
[M+CH3COO]-	288.949841	157.0
[M+Na-2H]-	250.910656	145.2
[M]+	229.93544142	149.5
[M]-	229.93653858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe