1106730-48-6 (C45H29N5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H29N5/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-27-33(49-39-23-11-7-19-35(39)36-20-8-12-24-40(36)49)29-34(28-32)50-41-25-13-9-21-37(41)38-22-10-14-26-42(38)50/h1-29H

InChIKey

SWUBEMMFTUPINB-UHFFFAOYSA-N

Compound name

9-[3-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]+	640.249576	251.8
[M+Na]+	662.231518	260.7
[M-H]-	638.235024	266.5
[M+NH4]+	657.276123	250.6
[M+K]+	678.205458	247.1
[M+H-H2O]+	622.239560	233.2
[M+HCOO]-	684.240501	263.8
[M+CH3COO]-	698.256151	255.5
[M+Na-2H]-	660.216966	250.9
[M]+	639.24175142	252.7
[M]-	639.24284858	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.249576

251.8

[M+Na]+

662.231518

260.7

[M-H]-

638.235024

266.5

[M+NH4]+

657.276123

250.6

[M+K]+

678.205458

247.1

[M+H-H2O]+

622.239560

233.2

[M+HCOO]-

684.240501

263.8

[M+CH3COO]-

698.256151

255.5

[M+Na-2H]-

660.216966

250.9

[M]+

639.24175142

252.7

[M]-

639.24284858

252.7

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

1106730-48-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe