CID 46738670

4-(2-acetamidoethyl)phenylboronic acid

Structural Information

Molecular Formula

C₁₀H₁₄BNO₃

SMILES

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

InChI

InChI=1S/C10H14BNO3/c1-8(13)12-7-6-9-2-4-10(5-3-9)11(14)15/h2-5,14-15H,6-7H2,1H3,(H,12,13)

InChIKey

MASBKHYFMNIEKU-UHFFFAOYSA-N

Compound name

[4-(2-acetamidoethyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 207.10667 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]+	208.113946	145.2
[M+Na]+	230.095888	150.7
[M-H]-	206.099394	146.0
[M+NH4]+	225.140493	162.4
[M+K]+	246.069828	148.5
[M+H-H2O]+	190.103930	139.2
[M+HCOO]-	252.104871	166.0
[M+CH3COO]-	266.120521	184.0
[M+Na-2H]-	228.081336	148.5
[M]+	207.10612142	143.8
[M]-	207.10721858	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe