PubChemLite - 137428-29-6 (C24H22N8O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22N8O4/c1-16-20(15-26)23(28-18-5-3-2-4-6-18)29-24(27-9-11-36-12-10-33)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

VLNCDYQXFDOYFT-UHFFFAOYSA-N

Compound name

2-anilino-5-[(2-cyano-4-nitrophenyl)diazenyl]-6-[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]+	487.18368	218.2
[M+Na]+	509.16562	223.0
[M-H]-	485.16912	221.4
[M+NH4]+	504.21022	219.4
[M+K]+	525.13956	215.6
[M+H-H2O]+	469.17366	200.7
[M+HCOO]-	531.17460	231.0
[M+CH3COO]-	545.19025	255.5
[M+Na-2H]-	507.15107	217.9
[M]+	486.17585	209.3
[M]-	486.17695	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.18368

218.2

[M+Na]+

509.16562

223.0

[M-H]-

485.16912

221.4

[M+NH4]+

504.21022

219.4

[M+K]+

525.13956

215.6

[M+H-H2O]+

469.17366

200.7

[M+HCOO]-

531.17460

231.0

[M+CH3COO]-

545.19025

255.5

[M+Na-2H]-

507.15107

217.9

[M]+

486.17585

209.3

[M]-

486.17695

209.3

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

137428-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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