CID 246045

5203-01-0

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₄

SMILES

CCOC(=O)C(C(=O)OCC)NC1=CC=C(C=C1)Cl

InChI

InChI=1S/C13H16ClNO4/c1-3-18-12(16)11(13(17)19-4-2)15-10-7-5-9(14)6-8-10/h5-8,11,15H,3-4H2,1-2H3

InChIKey

MUNGWHXBRNABGE-UHFFFAOYSA-N

Compound name

diethyl 2-(4-chloroanilino)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 285.07678 Da
Monoisotopic Mass: 3.3
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]+	286.08406	162.0
[M+Na]+	308.06600	172.3
[M+NH4]+	303.11060	168.1
[M+K]+	324.03994	167.4
[M-H]-	284.06950	162.4
[M+Na-2H]-	306.05145	166.2
[M]+	285.07623	163.5
[M]-	285.07733	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe