CID 126821736

[4-({[3-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)phenyl]amino}methyl)phenyl]boronic acid

Structural Information

Molecular Formula

C₁₆H₁₉BN₂O₄S

SMILES

B(C1=CC=C(C=C1)CNC2=CC(=CC=C2)N3CCCS3(=O)=O)(O)O

InChI

InChI=1S/C16H19BN2O4S/c20-17(21)14-7-5-13(6-8-14)12-18-15-3-1-4-16(11-15)19-9-2-10-24(19,22)23/h1,3-8,11,18,20-21H,2,9-10,12H2

InChIKey

AUVJNMHBZOVGJT-UHFFFAOYSA-N

Compound name

[4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]methyl]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.11584 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]+	347.123116	175.8
[M+Na]+	369.105058	182.3
[M-H]-	345.108564	181.8
[M+NH4]+	364.149663	189.9
[M+K]+	385.078998	177.2
[M+H-H2O]+	329.113100	168.6
[M+HCOO]-	391.114041	190.5
[M+CH3COO]-	405.129691	204.3
[M+Na-2H]-	367.090506	176.5
[M]+	346.11529142	175.3
[M]-	346.11638858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.