CID 3854516

23967-57-9

Structural Information

Molecular Formula

C₉H₅ClO₂S

SMILES

C1=CC2=C(C=C(S2)C(=O)O)C(=C1)Cl

InChI

InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

InChIKey

IPAXPERGAMNMIJ-UHFFFAOYSA-N

Compound name

4-chloro-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 211.96988 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]+	212.97716	139.4
[M+Na]+	234.95910	153.4
[M+NH4]+	230.00370	149.3
[M+K]+	250.93304	146.3
[M-H]-	210.96260	141.6
[M+Na-2H]-	232.94455	145.4
[M]+	211.96933	142.8
[M]-	211.97043	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe