PubChemLite - 2130745-76-3 (C39H30N6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)N)C3=NC(=NC(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)N)C6=CC=C(C=C6)C7=CC=C(C=C7)N

InChI

InChI=1S/C39H30N6/c40-34-19-13-28(14-20-34)25-1-7-31(8-2-25)37-43-38(32-9-3-26(4-10-32)29-15-21-35(41)22-16-29)45-39(44-37)33-11-5-27(6-12-33)30-17-23-36(42)24-18-30/h1-24H,40-42H2

InChIKey

YZHZLVSLFBPKBX-UHFFFAOYSA-N

Compound name

4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline

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]+	583.26048	245.7
[M+Na]+	605.24242	251.0
[M-H]-	581.24592	260.2
[M+NH4]+	600.28702	241.1
[M+K]+	621.21636	238.6
[M+H-H2O]+	565.25046	227.8
[M+HCOO]-	627.25140	262.0
[M+CH3COO]-	641.26705	249.1
[M+Na-2H]-	603.22787	246.6
[M]+	582.25265	238.9
[M]-	582.25375	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.26048

245.7

[M+Na]+

605.24242

251.0

[M-H]-

581.24592

260.2

[M+NH4]+

600.28702

241.1

[M+K]+

621.21636

238.6

[M+H-H2O]+

565.25046

227.8

[M+HCOO]-

627.25140

262.0

[M+CH3COO]-

641.26705

249.1

[M+Na-2H]-

603.22787

246.6

[M]+

582.25265

238.9

[M]-

582.25375

238.9

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

2130745-76-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe