PubChemLite - Einecs 222-028-4 (C37H36N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)O)N=NC2=CC(=C(C=C2C)C(C3=CC=CC=C3)C4=C(C=C(C(=C4)C)N=NC5=C(C=CC(=C5)C)O)C)C

InChI

InChI=1S/C37H36N4O2/c1-22-12-14-35(42)33(16-22)40-38-31-20-24(3)29(18-26(31)5)37(28-10-8-7-9-11-28)30-19-27(6)32(21-25(30)4)39-41-34-17-23(2)13-15-36(34)43/h7-21,37,42-43H,1-6H3

InChIKey

ZTGVOCXFTQXPGJ-UHFFFAOYSA-N

Compound name

2-[[4-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol

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]+	569.29108	251.0
[M+Na]+	591.27302	256.8
[M-H]-	567.27652	268.8
[M+NH4]+	586.31762	254.5
[M+K]+	607.24696	250.8
[M+H-H2O]+	551.28106	235.4
[M+HCOO]-	613.28200	276.2
[M+CH3COO]-	627.29765	276.3
[M+Na-2H]-	589.25847	248.1
[M]+	568.28325	254.5
[M]-	568.28435	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.29108

251.0

[M+Na]+

591.27302

256.8

[M-H]-

567.27652

268.8

[M+NH4]+

586.31762

254.5

[M+K]+

607.24696

250.8

[M+H-H2O]+

551.28106

235.4

[M+HCOO]-

613.28200

276.2

[M+CH3COO]-

627.29765

276.3

[M+Na-2H]-

589.25847

248.1

[M]+

568.28325

254.5

[M]-

568.28435

254.5

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

Einecs 222-028-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe