Ec 400-340-3 (C25H26N6O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=C1C#N)O)CCCOC(C)C)N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3

InChI

InChI=1S/C25H26N6O3/c1-17(2)34-15-7-14-31-24(32)22(16-26)18(3)23(25(31)33)30-29-21-12-10-20(11-13-21)28-27-19-8-5-4-6-9-19/h4-6,8-13,17,32H,7,14-15H2,1-3H3

InChIKey

DBNTYRRNNIMMNB-UHFFFAOYSA-N

Compound name

2-hydroxy-4-methyl-6-oxo-5-[(4-phenyldiazenylphenyl)diazenyl]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

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]+	459.213906	216.9
[M+Na]+	481.195848	224.5
[M-H]-	457.199354	225.8
[M+NH4]+	476.240453	223.1
[M+K]+	497.169788	219.7
[M+H-H2O]+	441.203890	197.5
[M+HCOO]-	503.204831	240.4
[M+CH3COO]-	517.220481	257.4
[M+Na-2H]-	479.181296	217.8
[M]+	458.20608142	216.8
[M]-	458.20717858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.213906

216.9

[M+Na]+

481.195848

224.5

[M-H]-

457.199354

225.8

[M+NH4]+

476.240453

223.1

[M+K]+

497.169788

219.7

[M+H-H2O]+

441.203890

197.5

[M+HCOO]-

503.204831

240.4

[M+CH3COO]-

517.220481

257.4

[M+Na-2H]-

479.181296

217.8

[M]+

458.20608142

216.8

[M]-

458.20717858

216.8

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

Ec 400-340-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe