CID 3016151

40034-52-4

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₄

SMILES

CCOC(=O)C(=CNC1=CC=CC(=C1)C2=CC(=NC(=C2)C)C)C(=O)OCC

InChI

InChI=1S/C21H24N2O4/c1-5-26-20(24)19(21(25)27-6-2)13-22-18-9-7-8-16(12-18)17-10-14(3)23-15(4)11-17/h7-13,22H,5-6H2,1-4H3

InChIKey

IECGKVGDOKQIHS-UHFFFAOYSA-N

Compound name

diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 368.1736 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

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]+	369.180876	189.6
[M+Na]+	391.162818	194.7
[M-H]-	367.166324	194.6
[M+NH4]+	386.207423	200.0
[M+K]+	407.136758	191.4
[M+H-H2O]+	351.170860	179.9
[M+HCOO]-	413.171801	209.7
[M+CH3COO]-	427.187451	220.6
[M+Na-2H]-	389.148266	188.9
[M]+	368.17305142	193.6
[M]-	368.17414858	193.6

Literature stripe

literature stripe

Patent stripe

patents stripe