CID 44118775

4-(n,n-dimethylsulphamoyl)-2-methylbenzeneboronic acid

Structural Information

Molecular Formula

C₉H₁₄BNO₄S

SMILES

B(C1=C(C=C(C=C1)S(=O)(=O)N(C)C)C)(O)O

InChI

InChI=1S/C9H14BNO4S/c1-7-6-8(16(14,15)11(2)3)4-5-9(7)10(12)13/h4-6,12-13H,1-3H3

InChIKey

KNKDICZGYPFTBK-UHFFFAOYSA-N

Compound name

[4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 243.07365 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]+	244.080926	148.9
[M+Na]+	266.062868	156.1
[M-H]-	242.066374	151.7
[M+NH4]+	261.107473	165.9
[M+K]+	282.036808	154.4
[M+H-H2O]+	226.070910	143.2
[M+HCOO]-	288.071851	164.8
[M+CH3COO]-	302.087501	191.0
[M+Na-2H]-	264.048316	151.0
[M]+	243.07310142	151.9
[M]-	243.07419858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe