CID 264327

2-phenylaminomethylene-malonic acid diethyl ester

Structural Information

Molecular Formula

C₁₄H₁₇NO₄

SMILES

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

InChI

InChI=1S/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3

InChIKey

PYPCDUKQEIPHAF-UHFFFAOYSA-N

Compound name

diethyl 2-(anilinomethylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 444
Patents: 263.11575 Da
Monoisotopic Mass: 3.2
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]+	264.123026	161.2
[M+Na]+	286.104968	165.6
[M-H]-	262.108474	164.1
[M+NH4]+	281.149573	177.0
[M+K]+	302.078908	164.3
[M+H-H2O]+	246.113010	153.9
[M+HCOO]-	308.113951	183.7
[M+CH3COO]-	322.129601	197.4
[M+Na-2H]-	284.090416	163.3
[M]+	263.11520142	163.7
[M]-	263.11629858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe