PubChemLite - 1,4-benzenediamine, n,n-dibutyl-n',n'-bis(4-(dibutylamino)phenyl)- (C42H66N4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)N(CCCC)CCCC

InChI

InChI=1S/C42H66N4/c1-7-13-31-43(32-14-8-2)37-19-25-40(26-20-37)46(41-27-21-38(22-28-41)44(33-15-9-3)34-16-10-4)42-29-23-39(24-30-42)45(35-17-11-5)36-18-12-6/h19-30H,7-18,31-36H2,1-6H3

InChIKey

NWRHGRHCMGHVQN-UHFFFAOYSA-N

Compound name

1-N,1-N-dibutyl-4-N,4-N-bis[4-(dibutylamino)phenyl]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]+	627.53603	275.0
[M+Na]+	649.51797	269.8
[M-H]-	625.52147	285.0
[M+NH4]+	644.56257	276.8
[M+K]+	665.49191	265.0
[M+H-H2O]+	609.52601	259.2
[M+HCOO]-	671.52695	296.2
[M+CH3COO]-	685.54260	294.7
[M+Na-2H]-	647.50342	267.0
[M]+	626.52820	283.6
[M]-	626.52930	283.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.53603

275.0

[M+Na]+

649.51797

269.8

[M-H]-

625.52147

285.0

[M+NH4]+

644.56257

276.8

[M+K]+

665.49191

265.0

[M+H-H2O]+

609.52601

259.2

[M+HCOO]-

671.52695

296.2

[M+CH3COO]-

685.54260

294.7

[M+Na-2H]-

647.50342

267.0

[M]+

626.52820

283.6

[M]-

626.52930

283.6

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

1,4-benzenediamine, n,n-dibutyl-n',n'-bis(4-(dibutylamino)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe