PubChemLite - 28172-08-9 (C21H20N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C(=C(C(=C(C1=O)C#N)C)C=CC=C2C(=C(C(=O)N(C2=O)CC)C#N)C)O

InChI

InChI=1S/C21H20N4O4/c1-5-24-18(26)14(12(3)16(10-22)20(24)28)8-7-9-15-13(4)17(11-23)21(29)25(6-2)19(15)27/h7-9,26H,5-6H2,1-4H3

InChIKey

UKUWHJSLMKBVGB-UHFFFAOYSA-N

Compound name

5-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxopyridin-3-ylidene)prop-1-enyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-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]+	393.15575	188.0
[M+Na]+	415.13769	198.4
[M-H]-	391.14119	190.1
[M+NH4]+	410.18229	193.6
[M+K]+	431.11163	193.2
[M+H-H2O]+	375.14573	171.2
[M+HCOO]-	437.14667	195.5
[M+CH3COO]-	451.16232	242.2
[M+Na-2H]-	413.12314	183.1
[M]+	392.14792	181.4
[M]-	392.14902	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.15575

188.0

[M+Na]+

415.13769

198.4

[M-H]-

391.14119

190.1

[M+NH4]+

410.18229

193.6

[M+K]+

431.11163

193.2

[M+H-H2O]+

375.14573

171.2

[M+HCOO]-

437.14667

195.5

[M+CH3COO]-

451.16232

242.2

[M+Na-2H]-

413.12314

183.1

[M]+

392.14792

181.4

[M]-

392.14902

181.4

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

28172-08-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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