CID 53234193

501944-42-9

Structural Information

Molecular Formula

C₈H₆BFO₂S

SMILES

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

InChI

InChI=1S/C8H6BFO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H

InChIKey

DGEAJPZHUYFBGZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 196.01656 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]+	197.02384	133.7
[M+Na]+	219.00578	144.6
[M-H]-	195.00928	135.6
[M+NH4]+	214.05038	155.7
[M+K]+	234.97972	140.5
[M+H-H2O]+	179.01382	128.8
[M+HCOO]-	241.01476	150.7
[M+CH3COO]-	255.03041	176.4
[M+Na-2H]-	216.99123	136.9
[M]+	196.01601	135.4
[M]-	196.01711	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe