CID 21251535

39811-69-3

Structural Information

Molecular Formula

C₁₁H₉BrO₂S

SMILES

COC(=O)C1=C(C2=CC=CC=C2S1)CBr

InChI

InChI=1S/C11H9BrO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3

InChIKey

LJNQYZIGHTUFKC-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 283.95065 Da
Monoisotopic Mass: 3.7
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]+	284.95793	143.5
[M+Na]+	306.93987	147.3
[M+NH4]+	301.98447	149.3
[M+K]+	322.91381	146.9
[M-H]-	282.94337	144.5
[M+Na-2H]-	304.92532	146.8
[M]+	283.95010	143.6
[M]-	283.95120	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe