CID 249817

Ethyl 2-benzylideneacetoacetate

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

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

InChI

InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

InChIKey

AYZGINZXVVKWKV-UHFFFAOYSA-N

Compound name

ethyl 2-benzylidene-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 140
Patents: 218.0943 Da
Monoisotopic Mass: 2.2
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]+	219.10158	149.5
[M+Na]+	241.08352	160.4
[M+NH4]+	236.12812	156.2
[M+K]+	257.05746	155.1
[M-H]-	217.08702	149.9
[M+Na-2H]-	239.06897	154.5
[M]+	218.09375	150.9
[M]-	218.09485	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe