CID 46739366

499769-94-7

Structural Information

Molecular Formula

C₆H₅BN₂O₂S

SMILES

B(C1=CC=CC2=NSN=C12)(O)O

InChI

InChI=1S/C6H5BN2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3,10-11H

InChIKey

RVXHEMODAHHASJ-UHFFFAOYSA-N

Compound name

2,1,3-benzothiadiazol-4-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 180.01648 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]+	181.02376	132.3
[M+Na]+	203.00570	144.5
[M+NH4]+	198.05030	140.6
[M+K]+	218.97964	139.6
[M-H]-	179.00920	132.5
[M+Na-2H]-	200.99115	137.5
[M]+	180.01593	134.4
[M]-	180.01703	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe