CID 617836

1423-63-8

Structural Information

Molecular Formula

C₁₀H₇BrOS

SMILES

CC(=O)C1=CSC2=C1C=C(C=C2)Br

InChI

InChI=1S/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3

InChIKey

IRGMTUHYELTYEG-UHFFFAOYSA-N

Compound name

1-(5-bromo-1-benzothiophen-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 253.9401 Da
Monoisotopic Mass: 3.5
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	140.1
[M+Na]+	276.92932	155.2
[M-H]-	252.93282	148.8
[M+NH4]+	271.97392	165.0
[M+K]+	292.90326	143.6
[M+H-H2O]+	236.93736	141.8
[M+HCOO]-	298.93830	158.7
[M+CH3COO]-	312.95395	157.0
[M+Na-2H]-	274.91477	145.6
[M]+	253.93955	163.2
[M]-	253.94065	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe