CID 44119392

957060-92-3

Structural Information

Molecular Formula

C₁₂H₁₇BN₂O₃

SMILES

B(C1=CC(=CC=C1)C(=O)N2CCN(CC2)C)(O)O

InChI

InChI=1S/C12H17BN2O3/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(9-10)13(17)18/h2-4,9,17-18H,5-8H2,1H3

InChIKey

ZYOWILPDXWVMDO-UHFFFAOYSA-N

Compound name

[3-(4-methylpiperazine-1-carbonyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 248.13322 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]+	249.14050	156.4
[M+Na]+	271.12244	161.0
[M-H]-	247.12594	157.0
[M+NH4]+	266.16704	169.1
[M+K]+	287.09638	158.1
[M+H-H2O]+	231.13048	148.2
[M+HCOO]-	293.13142	170.0
[M+CH3COO]-	307.14707	188.7
[M+Na-2H]-	269.10789	157.6
[M]+	248.13267	151.2
[M]-	248.13377	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe