CID 54160792

769-64-2

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(S2)F)Br

InChI

InChI=1S/C8H4BrFS/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H

InChIKey

OOGCZGNBLWLQRR-UHFFFAOYSA-N

Compound name

3-bromo-2-fluoro-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 229.9201 Da
Monoisotopic Mass: 3.4
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]+	230.927376	131.1
[M+Na]+	252.909318	147.5
[M-H]-	228.912824	138.9
[M+NH4]+	247.953923	157.2
[M+K]+	268.883258	135.6
[M+H-H2O]+	212.917360	132.5
[M+HCOO]-	274.918301	150.1
[M+CH3COO]-	288.933951	148.7
[M+Na-2H]-	250.894766	138.0
[M]+	229.91955142	152.6
[M]-	229.92064858	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe