CID 21116359

Ns00052839

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

COC1(CSC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C10H10O3S/c1-13-10(9(11)12)6-14-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,11,12)

InChIKey

LOKNHMSDVLWTHW-UHFFFAOYSA-N

Compound name

3-methoxy-2H-1-benzothiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.03506 Da
Monoisotopic Mass: 1.5
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]+	211.042336	143.3
[M+Na]+	233.024278	152.2
[M-H]-	209.027784	147.0
[M+NH4]+	228.068883	166.9
[M+K]+	248.998218	149.6
[M+H-H2O]+	193.032320	139.4
[M+HCOO]-	255.033261	160.0
[M+CH3COO]-	269.048911	180.0
[M+Na-2H]-	231.009726	147.1
[M]+	210.03451142	146.2
[M]-	210.03560858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.