CID 1591150

19056-79-2

Structural Information

Molecular Formula

C₁₄H₁₆ClNO₄

SMILES

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

InChI

InChI=1S/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3

InChIKey

KLGCWGTZXLANQG-UHFFFAOYSA-N

Compound name

diethyl 2-[(4-chloroanilino)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 297.07678 Da
Monoisotopic Mass: 3.9
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]+	298.08406	165.7
[M+Na]+	320.06600	175.8
[M+NH4]+	315.11060	171.4
[M+K]+	336.03994	170.6
[M-H]-	296.06950	165.8
[M+Na-2H]-	318.05145	169.5
[M]+	297.07623	167.0
[M]-	297.07733	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe