CID 3484915

870718-05-1

Structural Information

Molecular Formula

C₈H₁₁BO₂S

SMILES

B(C1=CC(=CC=C1)SCC)(O)O

InChI

InChI=1S/C8H11BO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3

InChIKey

CZODYJDCHKOBID-UHFFFAOYSA-N

Compound name

(3-ethylsulfanylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 182.05728 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]+	183.06456	136.6
[M+Na]+	205.04650	148.0
[M+NH4]+	200.09110	145.2
[M+K]+	221.02044	140.6
[M-H]-	181.05000	138.0
[M+Na-2H]-	203.03195	141.9
[M]+	182.05673	139.0
[M]-	182.05783	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe