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	144.8
[M+Na]+	290.94497	159.5
[M-H]-	266.94847	153.3
[M+NH4]+	285.98957	169.1
[M+K]+	306.91891	147.6
[M+H-H2O]+	250.95301	146.3
[M+HCOO]-	312.95395	163.0
[M+CH3COO]-	326.96960	192.4
[M+Na-2H]-	288.93042	149.7
[M]+	267.95520	168.2
[M]-	267.95630	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe