CID 44119327

850567-98-5

Structural Information

Molecular Formula

C₉H₁₃BO₄S

SMILES

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

InChI

InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3

InChIKey

IGJLXIUSOMMUIV-UHFFFAOYSA-N

Compound name

(4-propan-2-ylsulfonylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 343
Patents: 228.06276 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]+	229.07004	147.8
[M+Na]+	251.05198	157.3
[M+NH4]+	246.09658	154.1
[M+K]+	267.02592	152.7
[M-H]-	227.05548	146.7
[M+Na-2H]-	249.03743	151.3
[M]+	228.06221	149.1
[M]-	228.06331	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe