83399-83-1 (C36H28N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OC)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC=CC6=CC=CC=C65)O

InChI

InChI=1S/C36H28N4O4/c1-22-19-31(32(44-2)21-30(22)38-35(42)24-12-4-3-5-13-24)39-40-33-27-17-9-7-14-25(27)20-28(34(33)41)36(43)37-29-18-10-15-23-11-6-8-16-26(23)29/h3-21,41H,1-2H3,(H,37,43)(H,38,42)

InChIKey

BKTJUYUJVULTRT-UHFFFAOYSA-N

Compound name

4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide

Related CIDs

2D Structure

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]+	581.218336	240.2
[M+Na]+	603.200278	244.4
[M-H]-	579.203784	254.6
[M+NH4]+	598.244883	243.2
[M+K]+	619.174218	239.6
[M+H-H2O]+	563.208320	225.1
[M+HCOO]-	625.209261	262.9
[M+CH3COO]-	639.224911	246.1
[M+Na-2H]-	601.185726	244.5
[M]+	580.21051142	242.9
[M]-	580.21160858	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.218336

240.2

[M+Na]+

603.200278

244.4

[M-H]-

579.203784

254.6

[M+NH4]+

598.244883

243.2

[M+K]+

619.174218

239.6

[M+H-H2O]+

563.208320

225.1

[M+HCOO]-

625.209261

262.9

[M+CH3COO]-

639.224911

246.1

[M+Na-2H]-

601.185726

244.5

[M]+

580.21051142

242.9

[M]-

580.21160858

242.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

83399-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe