CID 2734353

4-ethylthiophenylboronic acid

Structural Information

Molecular Formula

C₈H₁₁BO₂S

SMILES

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

InChI

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

InChIKey

LMUASBOUSAMURX-UHFFFAOYSA-N

Compound name

(4-ethylsulfanylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
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	135.8
[M+Na]+	205.04650	143.1
[M-H]-	181.05000	137.0
[M+NH4]+	200.09110	155.1
[M+K]+	221.02044	139.9
[M+H-H2O]+	165.05454	130.7
[M+HCOO]-	227.05548	151.5
[M+CH3COO]-	241.07113	175.3
[M+Na-2H]-	203.03195	138.1
[M]+	182.05673	136.7
[M]-	182.05783	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe