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: 16
Patents: 269.0893 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.096576	158.3
[M+Na]+	292.078518	165.1
[M-H]-	268.082024	161.3
[M+NH4]+	287.123123	174.3
[M+K]+	308.052458	161.8
[M+H-H2O]+	252.086560	152.6
[M+HCOO]-	314.087501	170.6
[M+CH3COO]-	328.103151	187.7
[M+Na-2H]-	290.063966	158.1
[M]+	269.08875142	157.9
[M]-	269.08984858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe