PubChemLite - Diphenaleno(1,9-ab:1',9'-lm)triphenodioxazine, 8,19-dichloro- (C38H16Cl2N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4N=C6C(=C(C7=NC8=C(C=C9C=CC1=C3C9=C8C=CC3=CC=C1)OC7=C6Cl)Cl)O5)C=C2

InChI

InChI=1S/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H

InChIKey

IGWNDPNYHABHHW-UHFFFAOYSA-N

Compound name

5,24-dichloro-7,26-dioxa-3,22-diazaundecacyclo[30.6.2.210,13.02,27.04,25.06,23.08,21.011,20.012,17.029,39.036,40]dotetraconta-1(39),2(27),3,5,8(21),9,11(20),12,14,16,18,22,24,28,30,32(40),33,35,37,41-icosaene

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]+	603.06618	223.3
[M+Na]+	625.04812	235.1
[M-H]-	601.05162	229.9
[M+NH4]+	620.09272	229.4
[M+K]+	641.02206	229.7
[M+H-H2O]+	585.05616	202.0
[M+HCOO]-	647.05710	221.9
[M+CH3COO]-	661.07275	228.2
[M+Na-2H]-	623.03357	233.2
[M]+	602.05835	236.2
[M]-	602.05945	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.06618

223.3

[M+Na]+

625.04812

235.1

[M-H]-

601.05162

229.9

[M+NH4]+

620.09272

229.4

[M+K]+

641.02206

229.7

[M+H-H2O]+

585.05616

202.0

[M+HCOO]-

647.05710

221.9

[M+CH3COO]-

661.07275

228.2

[M+Na-2H]-

623.03357

233.2

[M]+

602.05835

236.2

[M]-

602.05945

236.2

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

Diphenaleno(1,9-ab:1',9'-lm)triphenodioxazine, 8,19-dichloro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe