CID 10086992

143633-91-4

Structural Information

Molecular Formula

C₁₉H₂₂O₄

SMILES

CCOC(=O)C(CC=C)(CC#CC1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-9,11-12H,1,5-6,14-15H2,2-3H3

InChIKey

ZSPBIVGRCZUELN-UHFFFAOYSA-N

Compound name

diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 314.1518 Da
Monoisotopic Mass: 4.2
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]+	315.159076	179.6
[M+Na]+	337.141018	186.6
[M-H]-	313.144524	180.7
[M+NH4]+	332.185623	192.3
[M+K]+	353.114958	182.1
[M+H-H2O]+	297.149060	166.8
[M+HCOO]-	359.150001	193.5
[M+CH3COO]-	373.165651	210.1
[M+Na-2H]-	335.126466	179.9
[M]+	314.15125142	178.1
[M]-	314.15234858	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe