CID 2776341

26167-45-3

Structural Information

Molecular Formula

C₁₀H₇BrOS

SMILES

C1=CC=C2C(=C1)C(=CS2)C(=O)CBr

InChI

InChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2

InChIKey

CKHWNGWAHFLCTJ-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-3-yl)-2-bromoethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 253.9401 Da
Monoisotopic Mass: 3.6
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]+	254.94738	140.8
[M+Na]+	276.92932	155.2
[M-H]-	252.93282	149.2
[M+NH4]+	271.97392	165.4
[M+K]+	292.90326	143.6
[M+H-H2O]+	236.93736	142.4
[M+HCOO]-	298.93830	159.5
[M+CH3COO]-	312.95395	157.4
[M+Na-2H]-	274.91477	146.9
[M]+	253.93955	163.6
[M]-	253.94065	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe