CID 84780158

314725-16-1

Structural Information

Molecular Formula

C₁₀H₈O₃S

SMILES

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

InChI

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

InChIKey

BAUPXKYYZZTLHF-UHFFFAOYSA-N

Compound name

methyl 7-hydroxy-1-benzothiophene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 208.01941 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]+	209.02669	141.4
[M+Na]+	231.00863	153.9
[M+NH4]+	226.05323	150.4
[M+K]+	246.98257	148.0
[M-H]-	207.01213	143.0
[M+Na-2H]-	228.99408	146.6
[M]+	208.01886	144.0
[M]-	208.01996	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe