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

88
Patents

193.03688 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04416 135.8
[M+Na]+ 216.02610 146.8
[M-H]- 192.02960 137.8
[M+NH4]+ 211.07070 156.8
[M+K]+ 232.00004 143.0
[M+H-H2O]+ 176.03414 131.0
[M+HCOO]- 238.03508 152.6
[M+CH3COO]- 252.05073 149.6
[M+Na-2H]- 214.01155 139.4
[M]+ 193.03633 139.1
[M]- 193.03743 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