CID 2773483

380427-38-3

Structural Information

Molecular Formula

C₉H₁₃BO₂S

SMILES

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

InChI

InChI=1S/C9H13BO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3

InChIKey

FYJDSWBEPMIWEC-UHFFFAOYSA-N

Compound name

(4-propan-2-ylsulfanylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 196.07294 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]+	197.08022	141.1
[M+Na]+	219.06216	151.9
[M+NH4]+	214.10676	149.4
[M+K]+	235.03610	145.2
[M-H]-	195.06566	142.2
[M+Na-2H]-	217.04761	145.8
[M]+	196.07239	143.3
[M]-	196.07349	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe