Schembl13658599 (C24H22N8O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)NC3=CC=CC=C3)NCCOCCO)C#N

InChI

InChI=1S/C24H22N8O4/c1-16-20(15-26)23(27-9-11-36-12-10-33)29-24(28-18-5-3-2-4-6-18)22(16)31-30-21-8-7-19(32(34)35)13-17(21)14-25/h2-8,13,33H,9-12H2,1H3,(H2,27,28,29)

InChIKey

NHBUBKIIBMAFST-UHFFFAOYSA-N

Compound name

6-anilino-5-[(2-cyano-4-nitrophenyl)diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-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]+	487.183676	218.2
[M+Na]+	509.165618	223.0
[M-H]-	485.169124	221.4
[M+NH4]+	504.210223	219.4
[M+K]+	525.139558	215.6
[M+H-H2O]+	469.173660	200.7
[M+HCOO]-	531.174601	231.0
[M+CH3COO]-	545.190251	255.5
[M+Na-2H]-	507.151066	217.9
[M]+	486.17585142	209.3
[M]-	486.17694858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.183676

218.2

[M+Na]+

509.165618

223.0

[M-H]-

485.169124

221.4

[M+NH4]+

504.210223

219.4

[M+K]+

525.139558

215.6

[M+H-H2O]+

469.173660

200.7

[M+HCOO]-

531.174601

231.0

[M+CH3COO]-

545.190251

255.5

[M+Na-2H]-

507.151066

217.9

[M]+

486.17585142

209.3

[M]-

486.17694858

209.3

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

Schembl13658599

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe