CID 104651

53935-67-4

Structural Information

Molecular Formula

C₁₃H₂₄ClNO₄

SMILES

CCOC(=O)CCN(CCCCl)CCC(=O)OCC

InChI

InChI=1S/C13H24ClNO4/c1-3-18-12(16)6-10-15(9-5-8-14)11-7-13(17)19-4-2/h3-11H2,1-2H3

InChIKey

RQSSPYOYPHMNPB-UHFFFAOYSA-N

Compound name

ethyl 3-[3-chloropropyl-(3-ethoxy-3-oxopropyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 293.13937 Da
Monoisotopic Mass: 1.6
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]+	294.146646	169.7
[M+Na]+	316.128588	174.4
[M-H]-	292.132094	170.4
[M+NH4]+	311.173193	186.5
[M+K]+	332.102528	173.1
[M+H-H2O]+	276.136630	164.1
[M+HCOO]-	338.137571	187.9
[M+CH3COO]-	352.153221	206.7
[M+Na-2H]-	314.114036	169.9
[M]+	293.13882142	179.1
[M]-	293.13991858	179.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.