CID 1811609

Diethyl cinnamylidenemalonate

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CCOC(=O)C(=C/C=C/C1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C16H18O4/c1-3-19-15(17)14(16(18)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3/b11-8+

InChIKey

DRRHNLFDEWIFTL-DHZHZOJOSA-N

Compound name

diethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 274.1205 Da
Monoisotopic Mass: 3.8
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]+	275.127776	164.8
[M+Na]+	297.109718	169.8
[M-H]-	273.113224	167.6
[M+NH4]+	292.154323	180.6
[M+K]+	313.083658	167.4
[M+H-H2O]+	257.117760	157.9
[M+HCOO]-	319.118701	185.8
[M+CH3COO]-	333.134351	196.9
[M+Na-2H]-	295.095166	165.7
[M]+	274.11995142	168.1
[M]-	274.12104858	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe