PubChemLite - Einecs 260-699-5 (C33H29N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4C(=C3)N=NC5=CC=CC=C5)O

InChI

InChI=1S/C33H29N3O3/c1-33(2,3)22-13-17-25(18-14-22)39-26-19-15-23(16-20-26)34-32(38)29-21-30(36-35-24-9-5-4-6-10-24)27-11-7-8-12-28(27)31(29)37/h4-21,37H,1-3H3,(H,34,38)

InChIKey

MEVAAZHTGVFWTB-UHFFFAOYSA-N

Compound name

N-[4-(4-tert-butylphenoxy)phenyl]-1-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide

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]+	516.22818	228.4
[M+Na]+	538.21012	232.5
[M-H]-	514.21362	242.1
[M+NH4]+	533.25472	233.9
[M+K]+	554.18406	227.0
[M+H-H2O]+	498.21816	214.9
[M+HCOO]-	560.21910	250.2
[M+CH3COO]-	574.23475	255.3
[M+Na-2H]-	536.19557	232.7
[M]+	515.22035	229.8
[M]-	515.22145	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22818

228.4

[M+Na]+

538.21012

232.5

[M-H]-

514.21362

242.1

[M+NH4]+

533.25472

233.9

[M+K]+

554.18406

227.0

[M+H-H2O]+

498.21816

214.9

[M+HCOO]-

560.21910

250.2

[M+CH3COO]-

574.23475

255.3

[M+Na-2H]-

536.19557

232.7

[M]+

515.22035

229.8

[M]-

515.22145

229.8

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

Einecs 260-699-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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