CID 135934420

Bdb-38

Structural Information

Molecular Formula

C₂₀H₁₉N₃O₃

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=[N+](C=C2)COC[N+]3=CC=C(C=C3)/C=N/O

InChI

InChI=1S/C20H18N3O3/c24-20(18-4-2-1-3-5-18)19-8-12-23(13-9-19)16-26-15-22-10-6-17(7-11-22)14-21-25/h1-14H,15-16H2/q+1/p+1

InChIKey

WVDDSWQUQROMDU-UHFFFAOYSA-O

Compound name

[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 349.14264 Da
Monoisotopic Mass: 2.7
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]+	350.149916	189.0
[M+Na]+	372.131858	194.0
[M-H]-	348.135364	196.0
[M+NH4]+	367.176463	197.1
[M+K]+	388.105798	177.8
[M+H-H2O]+	332.139900	182.4
[M+HCOO]-	394.140841	209.4
[M+CH3COO]-	408.156491	200.0
[M+Na-2H]-	370.117306	198.5
[M]+	349.14209142	187.7
[M]-	349.14318858	187.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.