PubChemLite - Einecs 277-113-9 (C20H24ClN7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24ClN7O4/c1-13-15(12-22)20(24-7-4-10-32-9-3-2-8-29)25-19(23)18(13)27-26-17-6-5-14(28(30)31)11-16(17)21/h5-6,11,29H,2-4,7-10H2,1H3,(H3,23,24,25)

InChIKey

VFCJEFOSAGTGOU-UHFFFAOYSA-N

Compound name

6-amino-5-[(2-chloro-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]+	462.16512	212.5
[M+Na]+	484.14706	218.0
[M-H]-	460.15056	216.0
[M+NH4]+	479.19166	217.6
[M+K]+	500.12100	209.9
[M+H-H2O]+	444.15510	199.9
[M+HCOO]-	506.15604	230.3
[M+CH3COO]-	520.17169	246.3
[M+Na-2H]-	482.13251	214.2
[M]+	461.15729	210.5
[M]-	461.15839	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16512

212.5

[M+Na]+

484.14706

218.0

[M-H]-

460.15056

216.0

[M+NH4]+

479.19166

217.6

[M+K]+

500.12100

209.9

[M+H-H2O]+

444.15510

199.9

[M+HCOO]-

506.15604

230.3

[M+CH3COO]-

520.17169

246.3

[M+Na-2H]-

482.13251

214.2

[M]+

461.15729

210.5

[M]-

461.15839

210.5

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

Einecs 277-113-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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