CID 3016146

40034-45-5

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₄

SMILES

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

InChI

InChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3

InChIKey

YCVBJXPHYHMMRG-UHFFFAOYSA-N

Compound name

diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 340.1423 Da
Monoisotopic Mass: 3.8
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]+	341.149576	181.0
[M+Na]+	363.131518	185.2
[M-H]-	339.135024	185.6
[M+NH4]+	358.176123	192.0
[M+K]+	379.105458	182.1
[M+H-H2O]+	323.139560	171.2
[M+HCOO]-	385.140501	201.8
[M+CH3COO]-	399.156151	212.1
[M+Na-2H]-	361.116966	182.7
[M]+	340.14175142	183.4
[M]-	340.14284858	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe