CID 73995963

2096336-05-7

Structural Information

Molecular Formula
C13H14BNO4S
SMILES
B(C1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H14BNO4S/c1-15(12-5-3-2-4-6-12)20(18,19)13-9-7-11(8-10-13)14(16)17/h2-10,16-17H,1H3
InChIKey
PUWVRBKKJNKHLI-UHFFFAOYSA-N
Compound name
[4-[methyl(phenyl)sulfamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.07367 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08095 161.5
[M+Na]+ 314.06289 167.7
[M-H]- 290.06639 167.0
[M+NH4]+ 309.10749 175.9
[M+K]+ 330.03683 164.6
[M+H-H2O]+ 274.07093 154.4
[M+HCOO]- 336.07187 177.9
[M+CH3COO]- 350.08752 197.6
[M+Na-2H]- 312.04834 165.2
[M]+ 291.07312 163.2
[M]- 291.07422 163.2
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

No patent data available for this compound.