Mfqxqtkhnmbpcx-uhfffaoysa-n (C31H25N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CNC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC=C(C=C4)N=NC5=CC=CC=C5

InChI

InChI=1S/C31H25N5O3/c1-39-28-14-8-6-10-22(28)20-32-31(38)27-19-21-9-5-7-13-26(21)29(30(27)37)36-35-25-17-15-24(16-18-25)34-33-23-11-3-2-4-12-23/h2-19,37H,20H2,1H3,(H,32,38)

InChIKey

MFQXQTKHNMBPCX-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-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]+	516.203016	223.1
[M+Na]+	538.184958	227.0
[M-H]-	514.188464	239.1
[M+NH4]+	533.229563	229.0
[M+K]+	554.158898	222.5
[M+H-H2O]+	498.193000	208.2
[M+HCOO]-	560.193941	252.1
[M+CH3COO]-	574.209591	231.0
[M+Na-2H]-	536.170406	229.7
[M]+	515.19519142	225.8
[M]-	515.19628858	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.203016

223.1

[M+Na]+

538.184958

227.0

[M-H]-

514.188464

239.1

[M+NH4]+

533.229563

229.0

[M+K]+

554.158898

222.5

[M+H-H2O]+

498.193000

208.2

[M+HCOO]-

560.193941

252.1

[M+CH3COO]-

574.209591

231.0

[M+Na-2H]-

536.170406

229.7

[M]+

515.19519142

225.8

[M]-

515.19628858

225.8

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

Mfqxqtkhnmbpcx-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe