CID 2776201

306935-06-8

Structural Information

Molecular Formula

C₁₁H₈BrNOS

SMILES

C1=CC=NC(=C1)C2=CC=C(S2)C(=O)CBr

InChI

InChI=1S/C11H8BrNOS/c12-7-9(14)11-5-4-10(15-11)8-3-1-2-6-13-8/h1-6H,7H2

InChIKey

MJDNWZQQRFCXRU-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 280.951 Da
Monoisotopic Mass: 3.0
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]+	281.95828	144.3
[M+Na]+	303.94022	148.1
[M+NH4]+	298.98482	149.8
[M+K]+	319.91416	147.6
[M-H]-	279.94372	146.2
[M+Na-2H]-	301.92567	149.3
[M]+	280.95045	144.6
[M]-	280.95155	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe