CID 2779871

118337-33-0

Structural Information

Molecular Formula

C₁₁H₉BrOS

SMILES

CC1=C(SC2=CC=CC=C12)C(=O)CBr

InChI

InChI=1S/C11H9BrOS/c1-7-8-4-2-3-5-10(8)14-11(7)9(13)6-12/h2-5H,6H2,1H3

InChIKey

PIQSJBQPXDKSHF-UHFFFAOYSA-N

Compound name

2-bromo-1-(3-methyl-1-benzothiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 267.95575 Da
Monoisotopic Mass: 4.1
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]+	268.96303	139.9
[M+Na]+	290.94497	144.1
[M+NH4]+	285.98957	146.2
[M+K]+	306.91891	143.3
[M-H]-	266.94847	141.3
[M+Na-2H]-	288.93042	143.6
[M]+	267.95520	140.2
[M]-	267.95630	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe