CID 821751

7-methoxybenzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₈O₃S

SMILES

COC1=CC=CC2=C1SC(=C2)C(=O)O

InChI

InChI=1S/C10H8O3S/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5H,1H3,(H,11,12)

InChIKey

QJWNYHKOXLTWOA-UHFFFAOYSA-N

Compound name

7-methoxy-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 208.01941 Da
Monoisotopic Mass: 2.8
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]+	209.02669	141.2
[M+Na]+	231.00863	153.7
[M+NH4]+	226.05323	150.2
[M+K]+	246.98257	147.8
[M-H]-	207.01213	142.8
[M+Na-2H]-	228.99408	146.5
[M]+	208.01886	143.9
[M]-	208.01996	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe