CID 93726

57582-46-4

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: 22
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	148.9
[M+Na]+	241.08352	155.1
[M-H]-	217.08702	152.1
[M+NH4]+	236.12812	167.1
[M+K]+	257.05746	152.9
[M+H-H2O]+	201.09156	142.5
[M+HCOO]-	263.09250	171.5
[M+CH3COO]-	277.10815	187.2
[M+Na-2H]-	239.06897	152.6
[M]+	218.09375	151.1
[M]-	218.09485	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe