PubChemLite - 4,6-bis(3-(9h-carbazol-9-yl)phenyl)pyrimidine (C40H26N4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=CC(=NC=N5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=CC=CC=C97

InChI

InChI=1S/C40H26N4/c1-5-19-37-31(15-1)32-16-2-6-20-38(32)43(37)29-13-9-11-27(23-29)35-25-36(42-26-41-35)28-12-10-14-30(24-28)44-39-21-7-3-17-33(39)34-18-4-8-22-40(34)44/h1-26H

InChIKey

LNNMKLNCLINVKV-UHFFFAOYSA-N

Compound name

9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-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]+	563.22304	238.1
[M+Na]+	585.20498	248.4
[M-H]-	561.20848	252.3
[M+NH4]+	580.24958	242.0
[M+K]+	601.17892	235.6
[M+H-H2O]+	545.21302	221.6
[M+HCOO]-	607.21396	253.2
[M+CH3COO]-	621.22961	244.1
[M+Na-2H]-	583.19043	238.7
[M]+	562.21521	240.3
[M]-	562.21631	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22304

238.1

[M+Na]+

585.20498

248.4

[M-H]-

561.20848

252.3

[M+NH4]+

580.24958

242.0

[M+K]+

601.17892

235.6

[M+H-H2O]+

545.21302

221.6

[M+HCOO]-

607.21396

253.2

[M+CH3COO]-

621.22961

244.1

[M+Na-2H]-

583.19043

238.7

[M]+

562.21521

240.3

[M]-

562.21631

240.3

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

4,6-bis(3-(9h-carbazol-9-yl)phenyl)pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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