CID 16427101

1005207-32-8

Structural Information

Molecular Formula

C₁₃H₁₃BO₂S

SMILES

B(C1=CC=C(C=C1)SCC2=CC=CC=C2)(O)O

InChI

InChI=1S/C13H13BO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9,15-16H,10H2

InChIKey

ALXFJPATEOZQPF-UHFFFAOYSA-N

Compound name

(4-benzylsulfanylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 244.07294 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]+	245.08022	151.5
[M+Na]+	267.06216	158.2
[M-H]-	243.06566	155.6
[M+NH4]+	262.10676	167.9
[M+K]+	283.03610	153.2
[M+H-H2O]+	227.07020	145.0
[M+HCOO]-	289.07114	167.4
[M+CH3COO]-	303.08679	186.1
[M+Na-2H]-	265.04761	154.2
[M]+	244.07239	151.8
[M]-	244.07349	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe