CID 44119367

913835-83-3

Structural Information

Molecular Formula

C₁₀H₁₄BNO₄S

SMILES

B(C1=CC=CC=C1S(=O)(=O)N2CCCC2)(O)O

InChI

InChI=1S/C10H14BNO4S/c13-11(14)9-5-1-2-6-10(9)17(15,16)12-7-3-4-8-12/h1-2,5-6,13-14H,3-4,7-8H2

InChIKey

ONRDSHCJDLWHKN-UHFFFAOYSA-N

Compound name

(2-pyrrolidin-1-ylsulfonylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 255.07365 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]+	256.080926	154.3
[M+Na]+	278.062868	160.7
[M-H]-	254.066374	157.1
[M+NH4]+	273.107473	170.6
[M+K]+	294.036808	157.6
[M+H-H2O]+	238.070910	148.5
[M+HCOO]-	300.071851	167.0
[M+CH3COO]-	314.087501	183.5
[M+Na-2H]-	276.048316	155.2
[M]+	255.07310142	153.2
[M]-	255.07419858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe