PubChemLite - 1,3,5-tris[(3-methylphenyl)phenylamino]benzene (C45H39N3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N(C2=CC=CC=C2)C3=CC(=CC(=C3)N(C4=CC=CC=C4)C5=CC=CC(=C5)C)N(C6=CC=CC=C6)C7=CC=CC(=C7)C

InChI

InChI=1S/C45H39N3/c1-34-16-13-25-40(28-34)46(37-19-7-4-8-20-37)43-31-44(47(38-21-9-5-10-22-38)41-26-14-17-35(2)29-41)33-45(32-43)48(39-23-11-6-12-24-39)42-27-15-18-36(3)30-42/h4-33H,1-3H3

InChIKey

HKDGIZZHRDSLHF-UHFFFAOYSA-N

Compound name

1-N,3-N,5-N-tris(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine

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]+	622.32168	257.9
[M+Na]+	644.30362	257.7
[M-H]-	620.30712	277.9
[M+NH4]+	639.34822	256.6
[M+K]+	660.27756	250.5
[M+H-H2O]+	604.31166	239.4
[M+HCOO]-	666.31260	278.6
[M+CH3COO]-	680.32825	261.5
[M+Na-2H]-	642.28907	256.5
[M]+	621.31385	255.1
[M]-	621.31495	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.32168

257.9

[M+Na]+

644.30362

257.7

[M-H]-

620.30712

277.9

[M+NH4]+

639.34822

256.6

[M+K]+

660.27756

250.5

[M+H-H2O]+

604.31166

239.4

[M+HCOO]-

666.31260

278.6

[M+CH3COO]-

680.32825

261.5

[M+Na-2H]-

642.28907

256.5

[M]+

621.31385

255.1

[M]-

621.31495

255.1

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

1,3,5-tris[(3-methylphenyl)phenylamino]benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe