CID 205058

17266-30-7

Structural Information

Molecular Formula

C₁₀H₇ClO₂S

SMILES

C1=CC2=C(C=C1Cl)C(=CS2)CC(=O)O

InChI

InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)

InChIKey

QQKKTOPRRGBBCT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 130
Patents: 225.98553 Da
Monoisotopic Mass: 3.0
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]+	226.99281	143.9
[M+Na]+	248.97475	157.7
[M+NH4]+	244.01935	153.7
[M+K]+	264.94869	150.3
[M-H]-	224.97825	146.0
[M+Na-2H]-	246.96020	149.7
[M]+	225.98498	147.2
[M]-	225.98608	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe