Phenol, 2,2'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-nonyl- (C44H58N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC(=C(C=C1)O)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC(=C4)CCCCCCCCC)O)C)C

InChI

InChI=1S/C44H58N4O2/c1-5-7-9-11-13-15-17-19-35-21-27-43(49)41(31-35)47-45-39-25-23-37(29-33(39)3)38-24-26-40(34(4)30-38)46-48-42-32-36(22-28-44(42)50)20-18-16-14-12-10-8-6-2/h21-32,49-50H,5-20H2,1-4H3

InChIKey

KTVOLKQQNNIGGM-UHFFFAOYSA-N

Compound name

2-[[4-[4-[(2-hydroxy-5-nonylphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-nonylphenol

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]+	675.463276	281.3
[M+Na]+	697.445218	281.3
[M-H]-	673.448724	293.4
[M+NH4]+	692.489823	280.6
[M+K]+	713.419158	273.2
[M+H-H2O]+	657.453260	264.6
[M+HCOO]-	719.454201	304.3
[M+CH3COO]-	733.469851	296.2
[M+Na-2H]-	695.430666	275.3
[M]+	674.45545142	289.4
[M]-	674.45654858	289.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.463276

281.3

[M+Na]+

697.445218

281.3

[M-H]-

673.448724

293.4

[M+NH4]+

692.489823

280.6

[M+K]+

713.419158

273.2

[M+H-H2O]+

657.453260

264.6

[M+HCOO]-

719.454201

304.3

[M+CH3COO]-

733.469851

296.2

[M+Na-2H]-

695.430666

275.3

[M]+

674.45545142

289.4

[M]-

674.45654858

289.4

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

Phenol, 2,2'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-nonyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe