CID 208689

32828-80-1

Structural Information

Molecular Formula

C₂₀H₁₈N₄O₃

SMILES

C1=CC(=CN=C1)CNC(=O)C2=CC(=C(C=C2)O)C(=O)NCC3=CN=CC=C3

InChI

InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,25H,12-13H2,(H,23,26)(H,24,27)

InChIKey

VZOHVOVQFKXKRI-UHFFFAOYSA-N

Compound name

4-hydroxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 362.13788 Da
Monoisotopic Mass: 1.5
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]+	363.145156	184.4
[M+Na]+	385.127098	188.9
[M-H]-	361.130604	189.9
[M+NH4]+	380.171703	191.8
[M+K]+	401.101038	183.5
[M+H-H2O]+	345.135140	173.1
[M+HCOO]-	407.136081	204.8
[M+CH3COO]-	421.151731	216.6
[M+Na-2H]-	383.112546	189.2
[M]+	362.13733142	182.8
[M]-	362.13842858	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe