CID 44119827

2-methyl-5-(pyrrolidin-1-ylsulphonyl)benzeneboronic acid

Structural Information

Molecular Formula
C11H16BNO4S
SMILES
B(C1=C(C=CC(=C1)S(=O)(=O)N2CCCC2)C)(O)O
InChI
InChI=1S/C11H16BNO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey
IWOBOEZYVVBMGG-UHFFFAOYSA-N
Compound name
(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

269.0893 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09658 158.3
[M+Na]+ 292.07852 165.1
[M-H]- 268.08202 161.3
[M+NH4]+ 287.12312 174.3
[M+K]+ 308.05246 161.8
[M+H-H2O]+ 252.08656 152.6
[M+HCOO]- 314.08750 170.6
[M+CH3COO]- 328.10315 187.7
[M+Na-2H]- 290.06397 158.1
[M]+ 269.08875 157.9
[M]- 269.08985 157.9
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