PubChemLite - 1400987-00-9 (C42H33N3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)N)C3=CC(=CC(=C3)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/C42H33N3/c43-40-19-13-31(14-20-40)28-1-7-34(8-2-28)37-25-38(35-9-3-29(4-10-35)32-15-21-41(44)22-16-32)27-39(26-37)36-11-5-30(6-12-36)33-17-23-42(45)24-18-33/h1-27H,43-45H2

InChIKey

QEDIHRCMTOLXBO-UHFFFAOYSA-N

Compound name

4-[4-[3,5-bis[4-(4-aminophenyl)phenyl]phenyl]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]+	580.27474	248.3
[M+Na]+	602.25668	252.5
[M-H]-	578.26018	265.7
[M+NH4]+	597.30128	247.8
[M+K]+	618.23062	241.6
[M+H-H2O]+	562.26472	232.0
[M+HCOO]-	624.26566	267.5
[M+CH3COO]-	638.28131	252.5
[M+Na-2H]-	600.24213	246.2
[M]+	579.26691	241.0
[M]-	579.26801	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.27474

248.3

[M+Na]+

602.25668

252.5

[M-H]-

578.26018

265.7

[M+NH4]+

597.30128

247.8

[M+K]+

618.23062

241.6

[M+H-H2O]+

562.26472

232.0

[M+HCOO]-

624.26566

267.5

[M+CH3COO]-

638.28131

252.5

[M+Na-2H]-

600.24213

246.2

[M]+

579.26691

241.0

[M]-

579.26801

241.0

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

1400987-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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