PubChemLite - Benzamide, 4-((5-cyano-1-hexyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)azo)-n,n-bis(2-ethylhexyl)- (C36H55N5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=C(C(=C(C1=O)N=NC2=CC=C(C=C2)C(=O)N(CC(CC)CCCC)CC(CC)CCCC)C)C#N)O

InChI

InChI=1S/C36H55N5O3/c1-7-12-15-16-23-41-35(43)32(24-37)27(6)33(36(41)44)39-38-31-21-19-30(20-22-31)34(42)40(25-28(10-4)17-13-8-2)26-29(11-5)18-14-9-3/h19-22,28-29,43H,7-18,23,25-26H2,1-6H3

InChIKey

KFVIHXJALKUISV-UHFFFAOYSA-N

Compound name

4-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide

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]+	606.43778	255.4
[M+Na]+	628.41972	257.1
[M-H]-	604.42322	259.1
[M+NH4]+	623.46432	256.5
[M+K]+	644.39366	252.5
[M+H-H2O]+	588.42776	236.6
[M+HCOO]-	650.42870	270.1
[M+CH3COO]-	664.44435	284.6
[M+Na-2H]-	626.40517	246.0
[M]+	605.42995	258.8
[M]-	605.43105	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.43778

255.4

[M+Na]+

628.41972

257.1

[M-H]-

604.42322

259.1

[M+NH4]+

623.46432

256.5

[M+K]+

644.39366

252.5

[M+H-H2O]+

588.42776

236.6

[M+HCOO]-

650.42870

270.1

[M+CH3COO]-

664.44435

284.6

[M+Na-2H]-

626.40517

246.0

[M]+

605.42995

258.8

[M]-

605.43105

258.8

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

Benzamide, 4-((5-cyano-1-hexyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)azo)-n,n-bis(2-ethylhexyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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