CID 44119815

4-methoxy-3-(pyrrolidin-1-ylsulphonyl)benzeneboronic acid

Structural Information

Molecular Formula
C11H16BNO5S
SMILES
B(C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCC2)(O)O
InChI
InChI=1S/C11H16BNO5S/c1-18-10-5-4-9(12(14)15)8-11(10)19(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey
CMUQRJVOEZOCJL-UHFFFAOYSA-N
Compound name
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

285.08423 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09151 161.1
[M+Na]+ 308.07345 167.6
[M-H]- 284.07695 164.0
[M+NH4]+ 303.11805 176.2
[M+K]+ 324.04739 164.9
[M+H-H2O]+ 268.08149 155.2
[M+HCOO]- 330.08243 173.6
[M+CH3COO]- 344.09808 189.9
[M+Na-2H]- 306.05890 161.2
[M]+ 285.08368 162.1
[M]- 285.08478 162.1
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