CID 139596233

Dtxsid901028579

Structural Information

Molecular Formula

C₂₃H₂₄ClNO₄

SMILES

COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC=C

InChI

InChI=1S/C23H24ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h2,4,6-11,16,22H,1,12-15H2,3H3,(H,25,26)

InChIKey

NIKVRAQEPYQAAH-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 413.13937 Da
Monoisotopic Mass: 4.4
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]+	414.146646	199.5
[M+Na]+	436.128588	207.7
[M-H]-	412.132094	202.9
[M+NH4]+	431.173193	208.9
[M+K]+	452.102528	199.9
[M+H-H2O]+	396.136630	185.5
[M+HCOO]-	458.137571	211.3
[M+CH3COO]-	472.153221	230.1
[M+Na-2H]-	434.114036	197.3
[M]+	413.13882142	200.3
[M]-	413.13991858	200.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.