CID 94751

Diethyl benzylidenemalonate

Structural Information

Molecular Formula

C₁₄H₁₆O₄

SMILES

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

InChI

InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

InChIKey

VUWPIBNKJSEYIN-UHFFFAOYSA-N

Compound name

diethyl 2-benzylidenepropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 746
Patents: 248.10486 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]+	249.11214	156.9
[M+Na]+	271.09408	167.1
[M+NH4]+	266.13868	162.8
[M+K]+	287.06802	162.1
[M-H]-	247.09758	156.7
[M+Na-2H]-	269.07953	161.1
[M]+	248.10431	157.9
[M]-	248.10541	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe