CID 2734376

Phenoxathiin-4-boronic acid

Structural Information

Molecular Formula

C₁₂H₉BO₃S

SMILES

B(C1=C2C(=CC=C1)SC3=CC=CC=C3O2)(O)O

InChI

InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H

InChIKey

IIENVBUXFRSCLM-UHFFFAOYSA-N

Compound name

phenoxathiin-4-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 244.03654 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]+	245.04382	146.8
[M+Na]+	267.02576	160.9
[M+NH4]+	262.07036	156.8
[M+K]+	282.99970	152.7
[M-H]-	243.02926	151.3
[M+Na-2H]-	265.01121	152.6
[M]+	244.03599	150.7
[M]-	244.03709	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe