PubChemLite - 9,10-anthracenedione, 1,1'-[(6-phenoxy-1,3,5-triazine-2,4-diyl)diimino]bis- (C37H21N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=NC(=NC(=N2)NC3=CC=CC4=C3C(=O)C5=CC=CC=C5C4=O)NC6=CC=CC7=C6C(=O)C8=CC=CC=C8C7=O

InChI

InChI=1S/C37H21N5O5/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-35-40-36(42-37(41-35)47-20-10-2-1-3-11-20)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)

InChIKey

IBVZVLHYMNSMOT-UHFFFAOYSA-N

Compound name

1-[[4-[(9,10-dioxoanthracen-1-yl)amino]-6-phenoxy-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione

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]+	616.16158	244.8
[M+Na]+	638.14352	250.8
[M-H]-	614.14702	255.2
[M+NH4]+	633.18812	243.1
[M+K]+	654.11746	242.9
[M+H-H2O]+	598.15156	225.8
[M+HCOO]-	660.15250	255.7
[M+CH3COO]-	674.16815	248.0
[M+Na-2H]-	636.12897	249.8
[M]+	615.15375	244.0
[M]-	615.15485	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.16158

244.8

[M+Na]+

638.14352

250.8

[M-H]-

614.14702

255.2

[M+NH4]+

633.18812

243.1

[M+K]+

654.11746

242.9

[M+H-H2O]+

598.15156

225.8

[M+HCOO]-

660.15250

255.7

[M+CH3COO]-

674.16815

248.0

[M+Na-2H]-

636.12897

249.8

[M]+

615.15375

244.0

[M]-

615.15485

244.0

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

9,10-anthracenedione, 1,1'-[(6-phenoxy-1,3,5-triazine-2,4-diyl)diimino]bis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe