CID 299984

6414-58-0

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

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

InChI

InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3

InChIKey

RUEYBBPBTGHLNO-UHFFFAOYSA-N

Compound name

diethyl 2-anilinopropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 251.11575 Da
Monoisotopic Mass: 2.7
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]+	252.12303	157.6
[M+Na]+	274.10497	166.6
[M+NH4]+	269.14957	163.3
[M+K]+	290.07891	162.3
[M-H]-	250.10847	157.8
[M+Na-2H]-	272.09042	161.8
[M]+	251.11520	158.5
[M]-	251.11630	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe