CID 590329

6177-87-3

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

C1=CC(=CC2=C1C=CS2)CC(=O)O

InChI

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

InChIKey

XPXIUMYPOKBSPX-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-6-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
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	148.1
[M-H]-	191.01722	142.1
[M+NH4]+	210.05832	160.4
[M+K]+	230.98766	144.4
[M+H-H2O]+	175.02176	133.2
[M+HCOO]-	237.02270	157.2
[M+CH3COO]-	251.03835	177.8
[M+Na-2H]-	212.99917	141.8
[M]+	192.02395	141.7
[M]-	192.02505	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe