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

89
Patents

193.03688 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044156 135.8
[M+Na]+ 216.026098 146.8
[M-H]- 192.029604 137.8
[M+NH4]+ 211.070703 156.8
[M+K]+ 232.000038 143.0
[M+H-H2O]+ 176.034140 131.0
[M+HCOO]- 238.035081 152.6
[M+CH3COO]- 252.050731 149.6
[M+Na-2H]- 214.011546 139.4
[M]+ 193.03633142 139.1
[M]- 193.03742858 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe