PubChemLite - 77737-03-2 (C21H24N8O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)N)NCCCOCCCCO)C#N

InChI

InChI=1S/C21H24N8O4/c1-14-17(13-23)21(25-7-4-10-33-9-3-2-8-30)26-20(24)19(14)28-27-18-6-5-16(29(31)32)11-15(18)12-22/h5-6,11,30H,2-4,7-10H2,1H3,(H3,24,25,26)

InChIKey

BRQRMBMTZYKDPB-UHFFFAOYSA-N

Compound name

6-amino-5-[(2-cyano-4-nitrophenyl)diazenyl]-2-[3-(4-hydroxybutoxy)propylamino]-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]+	453.19933	206.9
[M+Na]+	475.18127	211.6
[M-H]-	451.18477	209.1
[M+NH4]+	470.22587	209.7
[M+K]+	491.15521	206.5
[M+H-H2O]+	435.18931	190.7
[M+HCOO]-	497.19025	219.8
[M+CH3COO]-	511.20590	252.3
[M+Na-2H]-	473.16672	206.0
[M]+	452.19150	198.8
[M]-	452.19260	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19933

206.9

[M+Na]+

475.18127

211.6

[M-H]-

451.18477

209.1

[M+NH4]+

470.22587

209.7

[M+K]+

491.15521

206.5

[M+H-H2O]+

435.18931

190.7

[M+HCOO]-

497.19025

219.8

[M+CH3COO]-

511.20590

252.3

[M+Na-2H]-

473.16672

206.0

[M]+

452.19150

198.8

[M]-

452.19260

198.8

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

77737-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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