CID 68686

51527-19-6

Structural Information

Molecular Formula

C₁₁H₉ClO₂S

SMILES

CC1=C(SC2=C1C=C(C=C2)Cl)CC(=O)O

InChI

InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)

InChIKey

QNJIHQOPIPJYLU-UHFFFAOYSA-N

Compound name

2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 64
Patents: 240.00117 Da
Monoisotopic Mass: 3.9
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]+	241.00845	148.5
[M+Na]+	262.99039	162.5
[M+NH4]+	258.03499	158.1
[M+K]+	278.96433	155.1
[M-H]-	238.99389	150.7
[M+Na-2H]-	260.97584	153.8
[M]+	240.00062	151.9
[M]-	240.00172	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe