PubChemLite - 3547-23-7 (C36H32N6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H32N6/c37-27-5-17-33(18-6-27)41(34-19-7-28(38)8-20-34)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(39)10-22-35)36-23-11-30(40)12-24-36/h1-24H,37-40H2

InChIKey

YROIXLFLYRDCBC-UHFFFAOYSA-N

Compound name

4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine

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]+	549.27614	230.7
[M+Na]+	571.25808	232.7
[M-H]-	547.26158	247.8
[M+NH4]+	566.30268	231.9
[M+K]+	587.23202	226.0
[M+H-H2O]+	531.26612	215.9
[M+HCOO]-	593.26706	255.1
[M+CH3COO]-	607.28271	236.1
[M+Na-2H]-	569.24353	231.9
[M]+	548.26831	224.1
[M]-	548.26941	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.27614

230.7

[M+Na]+

571.25808

232.7

[M-H]-

547.26158

247.8

[M+NH4]+

566.30268

231.9

[M+K]+

587.23202

226.0

[M+H-H2O]+

531.26612

215.9

[M+HCOO]-

593.26706

255.1

[M+CH3COO]-

607.28271

236.1

[M+Na-2H]-

569.24353

231.9

[M]+

548.26831

224.1

[M]-

548.26941

224.1

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

3547-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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