CID 70799

1131-09-5

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

C1=CC=C2C(=C1)C(=CS2)CC(=O)O

InChI

InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)

InChIKey

VFZQJKXVHYZXMM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 437
Patents: 192.0245 Da
Monoisotopic Mass: 2.4
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]+	193.03178	137.7
[M+Na]+	215.01372	150.4
[M+NH4]+	210.05832	147.3
[M+K]+	230.98766	143.8
[M-H]-	191.01722	139.8
[M+Na-2H]-	212.99917	143.7
[M]+	192.02395	140.6
[M]-	192.02505	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe