CID 139596768

Dtxsid201028580

Structural Information

Molecular Formula

C₂₂H₂₂ClNO₄

SMILES

C=CCOC1=C(C=C(C=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)O

InChI

InChI=1S/C22H22ClNO4/c1-3-13-27-20-10-5-16(15-19(20)25)11-12-24-22(26)21(28-14-4-2)17-6-8-18(23)9-7-17/h2-3,5-10,15,21,25H,1,11-14H2,(H,24,26)

InChIKey

QIUKZMWEKZCWNT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 399.12375 Da
Monoisotopic Mass: 4.1
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]+	400.131026	196.7
[M+Na]+	422.112968	204.9
[M-H]-	398.116474	199.1
[M+NH4]+	417.157573	206.0
[M+K]+	438.086908	196.6
[M+H-H2O]+	382.121010	183.2
[M+HCOO]-	444.121951	207.4
[M+CH3COO]-	458.137601	225.4
[M+Na-2H]-	420.098416	194.5
[M]+	399.12320142	195.5
[M]-	399.12429858	195.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.