CID 21980090

590417-67-7

Structural Information

Molecular Formula

C₈H₈BNO₂S

SMILES

B(C1=CC2=C(C=C1)SC(=N2)C)(O)O

InChI

InChI=1S/C8H8BNO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4,11-12H,1H3

InChIKey

XFPZHJXTRXAWAO-UHFFFAOYSA-N

Compound name

(2-methyl-1,3-benzothiazol-5-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 193.03688 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]+	194.04416	137.0
[M+Na]+	216.02610	149.4
[M+NH4]+	211.07070	145.8
[M+K]+	232.00004	144.0
[M-H]-	192.02960	138.0
[M+Na-2H]-	214.01155	142.0
[M]+	193.03633	139.5
[M]-	193.03743	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe