CID 89754273

1450835-26-3

Structural Information

Molecular Formula

C₈H₆BClO₂S

SMILES

B(C1=CSC2=C1C=C(C=C2)Cl)(O)O

InChI

InChI=1S/C8H6BClO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4,11-12H

InChIKey

XRPLGKUZDQHANA-UHFFFAOYSA-N

Compound name

(5-chloro-1-benzothiophen-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 211.98701 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]+	212.99429	137.6
[M+Na]+	234.97623	149.2
[M-H]-	210.97973	141.0
[M+NH4]+	230.02083	160.0
[M+K]+	250.95017	143.9
[M+H-H2O]+	194.98427	134.7
[M+HCOO]-	256.98521	151.1
[M+CH3COO]-	271.00086	151.7
[M+Na-2H]-	232.96168	141.0
[M]+	211.98646	142.4
[M]-	211.98756	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe