CID 27808

16304-48-6

Structural Information

Molecular Formula

C₁₀H₈O₃S

SMILES

C1=CC2=C(C=C1O)C(=CS2)CC(=O)O

InChI

InChI=1S/C10H8O3S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5,11H,3H2,(H,12,13)

InChIKey

CCOMWPYUTGGGJR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.01941 Da
Monoisotopic Mass: 2.0
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]+	209.026686	140.8
[M+Na]+	231.008628	151.2
[M-H]-	207.012134	144.0
[M+NH4]+	226.053233	162.2
[M+K]+	246.982568	147.2
[M+H-H2O]+	191.016670	136.5
[M+HCOO]-	253.017611	158.8
[M+CH3COO]-	267.033261	178.6
[M+Na-2H]-	228.994076	143.9
[M]+	208.01886142	144.7
[M]-	208.01995858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.