PubChemLite - 4,4'-(3,8-bis(4-aminophenyl)pyrene-1,6-diyl)dibenzaldehyde (C42H28N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C=O)C2=CC(=C3C=CC4=C5C3=C2C=CC5=C(C=C4C6=CC=C(C=C6)C=O)C7=CC=C(C=C7)N)C8=CC=C(C=C8)N

InChI

InChI=1S/C42H28N2O2/c43-31-13-9-29(10-14-31)39-21-37(27-5-1-25(23-45)2-6-27)33-17-19-36-40(30-11-15-32(44)16-12-30)22-38(28-7-3-26(24-46)4-8-28)34-18-20-35(39)41(33)42(34)36/h1-24H,43-44H2

InChIKey

CMNFDXWEKHRHTH-UHFFFAOYSA-N

Compound name

4-[3,8-bis(4-aminophenyl)-6-(4-formylphenyl)pyren-1-yl]benzaldehyde

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]+	593.22238	253.8
[M+Na]+	615.20432	260.3
[M-H]-	591.20782	267.9
[M+NH4]+	610.24892	256.8
[M+K]+	631.17826	251.0
[M+H-H2O]+	575.21236	236.4
[M+HCOO]-	637.21330	269.4
[M+CH3COO]-	651.22895	258.2
[M+Na-2H]-	613.18977	254.3
[M]+	592.21455	253.7
[M]-	592.21565	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.22238

253.8

[M+Na]+

615.20432

260.3

[M-H]-

591.20782

267.9

[M+NH4]+

610.24892

256.8

[M+K]+

631.17826

251.0

[M+H-H2O]+

575.21236

236.4

[M+HCOO]-

637.21330

269.4

[M+CH3COO]-

651.22895

258.2

[M+Na-2H]-

613.18977

254.3

[M]+

592.21455

253.7

[M]-

592.21565

253.7

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

4,4'-(3,8-bis(4-aminophenyl)pyrene-1,6-diyl)dibenzaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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