CID 93726

Cinnamyl acetoacetate

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

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

InChI

InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3

InChIKey

BDCAQAAKRKWXFW-UHFFFAOYSA-N

Compound name

3-phenylprop-2-enyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 218.0943 Da
Monoisotopic Mass: 2.1
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]+	219.10158	149.8
[M+Na]+	241.08352	161.0
[M+NH4]+	236.12812	156.6
[M+K]+	257.05746	154.9
[M-H]-	217.08702	150.3
[M+Na-2H]-	239.06897	155.1
[M]+	218.09375	151.3
[M]-	218.09485	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe