CID 53216345

2-methyl-4-(n-methylsulfamoyl)phenylboronic acid

Structural Information

Molecular Formula
C8H12BNO4S
SMILES
B(C1=C(C=C(C=C1)S(=O)(=O)NC)C)(O)O
InChI
InChI=1S/C8H12BNO4S/c1-6-5-7(15(13,14)10-2)3-4-8(6)9(11)12/h3-5,10-12H,1-2H3
InChIKey
SIHCFZOHSIYOOL-UHFFFAOYSA-N
Compound name
[2-methyl-4-(methylsulfamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

229.05801 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06529 145.2
[M+Na]+ 252.04723 152.7
[M-H]- 228.05073 146.6
[M+NH4]+ 247.09183 162.1
[M+K]+ 268.02117 149.7
[M+H-H2O]+ 212.05527 139.8
[M+HCOO]- 274.05621 161.0
[M+CH3COO]- 288.07186 184.7
[M+Na-2H]- 250.03268 148.3
[M]+ 229.05746 146.5
[M]- 229.05856 146.5
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