CID 2824065

7312-11-0

Structural Information

Molecular Formula

C₁₀H₇BrO₂S

SMILES

COC(=O)C1=CC2=C(S1)C=CC(=C2)Br

InChI

InChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3

InChIKey

XDYVZHUZZZKQOS-UHFFFAOYSA-N

Compound name

methyl 5-bromo-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 217
Patents: 269.935 Da
Monoisotopic Mass: 3.8
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]+	270.94228	139.0
[M+Na]+	292.92422	143.0
[M+NH4]+	287.96882	145.0
[M+K]+	308.89816	142.9
[M-H]-	268.92772	140.0
[M+Na-2H]-	290.90967	142.6
[M]+	269.93445	139.2
[M]-	269.93555	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe