PubChemLite - 1808158-40-8 (C57H36N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=C(C(=C3)N4C5=CC=CC=C5C6=CC=CC=C64)N7C8=CC=CC=C8C9=CC=CC=C97)N1C2=CC=CC=C2C2=CC=CC=C21)C1=CC=CC=C1

InChI

InChI=1S/C57H36N6/c1-3-19-37(20-4-1)55-58-56(38-21-5-2-6-22-38)60-57(59-55)39-35-52(61-46-29-13-7-23-40(46)41-24-8-14-30-47(41)61)54(63-50-33-17-11-27-44(50)45-28-12-18-34-51(45)63)53(36-39)62-48-31-15-9-25-42(48)43-26-10-16-32-49(43)62/h1-36H

InChIKey

AYCRBESYKFOFRH-UHFFFAOYSA-N

Compound name

9-[2,3-di(carbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

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]+	805.30748	256.7
[M+Na]+	827.28942	263.1
[M-H]-	803.29292	273.4
[M+NH4]+	822.33402	251.0
[M+K]+	843.26336	250.7
[M+H-H2O]+	787.29746	237.4
[M+HCOO]-	849.29840	264.2
[M+CH3COO]-	863.31405	257.9
[M+Na-2H]-	825.27487	251.7
[M]+	804.29965	257.6
[M]-	804.30075	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.30748

256.7

[M+Na]+

827.28942

263.1

[M-H]-

803.29292

273.4

[M+NH4]+

822.33402

251.0

[M+K]+

843.26336

250.7

[M+H-H2O]+

787.29746

237.4

[M+HCOO]-

849.29840

264.2

[M+CH3COO]-

863.31405

257.9

[M+Na-2H]-

825.27487

251.7

[M]+

804.29965

257.6

[M]-

804.30075

257.6

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

1808158-40-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe