CID 139597123

Dtxsid201028578

Structural Information

Molecular Formula

C₁₉H₁₈ClNO₄

SMILES

C#CCOC(C1=CC=C(C=C1)Cl)C(=O)NCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C19H18ClNO4/c1-2-11-25-18(14-4-6-15(20)7-5-14)19(24)21-10-9-13-3-8-16(22)17(23)12-13/h1,3-8,12,18,22-23H,9-11H2,(H,21,24)

InChIKey

SOBDGHQSQPRREQ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-prop-2-ynoxyacetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 359.09244 Da
Monoisotopic Mass: 3.1
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]+	360.099716	185.9
[M+Na]+	382.081658	194.7
[M-H]-	358.085164	187.6
[M+NH4]+	377.126263	196.2
[M+K]+	398.055598	186.9
[M+H-H2O]+	342.089700	173.3
[M+HCOO]-	404.090641	196.1
[M+CH3COO]-	418.106291	216.2
[M+Na-2H]-	380.067106	184.7
[M]+	359.09189142	182.9
[M]-	359.09298858	182.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.