CID 2773243

4-(benzylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula

C₁₄H₁₄BNO₃

SMILES

B(C1=CC=C(C=C1)C(=O)NCC2=CC=CC=C2)(O)O

InChI

InChI=1S/C14H14BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)

InChIKey

AAUCAVUVHBOOPF-UHFFFAOYSA-N

Compound name

[4-(benzylcarbamoyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 59
Patents: 255.10667 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]+	256.11395	156.1
[M+Na]+	278.09589	161.1
[M-H]-	254.09939	160.0
[M+NH4]+	273.14049	170.9
[M+K]+	294.06983	157.5
[M+H-H2O]+	238.10393	148.7
[M+HCOO]-	300.10487	177.1
[M+CH3COO]-	314.12052	192.0
[M+Na-2H]-	276.08134	160.2
[M]+	255.10612	153.7
[M]-	255.10722	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe