CID 4683196

499769-91-4

Structural Information

Molecular Formula

C₇H₆BNO₂S

SMILES

B(C1=CC2=C(C=C1)N=CS2)(O)O

InChI

InChI=1S/C7H6BNO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4,10-11H

InChIKey

HGXFPSLIIZOVMB-UHFFFAOYSA-N

Compound name

1,3-benzothiazol-6-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 179.02122 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]+	180.02850	131.4
[M+Na]+	202.01044	142.0
[M-H]-	178.01394	133.2
[M+NH4]+	197.05504	152.6
[M+K]+	217.98438	138.5
[M+H-H2O]+	162.01848	126.6
[M+HCOO]-	224.01942	148.6
[M+CH3COO]-	238.03507	145.3
[M+Na-2H]-	199.99589	136.2
[M]+	179.02067	134.0
[M]-	179.02177	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe