PubChemLite - 1613074-59-1 (C57H40N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=C(C=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)C8=C4C=CC(=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C57H40N6/c1-7-19-41(20-8-1)55-58-56(42-21-9-2-10-22-42)60-57(59-55)43-31-33-48(34-32-43)63-53-37-35-49(61(44-23-11-3-12-24-44)45-25-13-4-14-26-45)39-51(53)52-40-50(36-38-54(52)63)62(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H

InChIKey

FGOWOFSHJNQXGH-UHFFFAOYSA-N

Compound name

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

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]+	809.33868	269.9
[M+Na]+	831.32062	269.4
[M-H]-	807.32412	287.7
[M+NH4]+	826.36522	258.0
[M+K]+	847.29456	258.4
[M+H-H2O]+	791.32866	247.2
[M+HCOO]-	853.32960	280.0
[M+CH3COO]-	867.34525	268.6
[M+Na-2H]-	829.30607	269.8
[M]+	808.33085	264.3
[M]-	808.33195	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.33868

269.9

[M+Na]+

831.32062

269.4

[M-H]-

807.32412

287.7

[M+NH4]+

826.36522

258.0

[M+K]+

847.29456

258.4

[M+H-H2O]+

791.32866

247.2

[M+HCOO]-

853.32960

280.0

[M+CH3COO]-

867.34525

268.6

[M+Na-2H]-

829.30607

269.8

[M]+

808.33085

264.3

[M]-

808.33195

264.3

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

1613074-59-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe