CID 23005355

5-bromobenzo[b]thiophene-2-boronic acid

Structural Information

Molecular Formula

C₈H₆BBrO₂S

SMILES

B(C1=CC2=C(S1)C=CC(=C2)Br)(O)O

InChI

InChI=1S/C8H6BBrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H

InChIKey

RUQKSUMPFAJLNQ-UHFFFAOYSA-N

Compound name

(5-bromo-1-benzothiophen-2-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 255.9365 Da
Monoisotopic Mass: None
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]+	256.943776	138.9
[M+Na]+	278.925718	153.0
[M-H]-	254.929224	144.9
[M+NH4]+	273.970323	162.3
[M+K]+	294.899658	140.9
[M+H-H2O]+	238.933760	140.9
[M+HCOO]-	300.934701	155.0
[M+CH3COO]-	314.950351	154.7
[M+Na-2H]-	276.911166	144.3
[M]+	255.93595142	160.2
[M]-	255.93704858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe