CID 46739716

3-((tetrahydrofuran-2-yl)methylcarbamoyl)phenylboronic acid

Structural Information

Molecular Formula

C₁₂H₁₆BNO₄

SMILES

B(C1=CC(=CC=C1)C(=O)NCC2CCCO2)(O)O

InChI

InChI=1S/C12H16BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1,3-4,7,11,16-17H,2,5-6,8H2,(H,14,15)

InChIKey

OBHSWJBFUUNHJE-UHFFFAOYSA-N

Compound name

[3-(oxolan-2-ylmethylcarbamoyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 249.11723 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]+	250.124506	155.2
[M+Na]+	272.106448	158.8
[M-H]-	248.109954	159.3
[M+NH4]+	267.151053	170.5
[M+K]+	288.080388	157.6
[M+H-H2O]+	232.114490	148.6
[M+HCOO]-	294.115431	174.0
[M+CH3COO]-	308.131081	188.8
[M+Na-2H]-	270.091896	156.9
[M]+	249.11668142	152.0
[M]-	249.11777858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe