CID 85120

Allyl 3-phenylpropionate

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C=CCOC(=O)CCC1=CC=CC=C1

InChI

InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2

InChIKey

XZZUAUYBSOXKLR-UHFFFAOYSA-N

Compound name

prop-2-enyl 3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 190.09938 Da
Monoisotopic Mass: 3.0
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]+	191.106656	142.2
[M+Na]+	213.088598	148.7
[M-H]-	189.092104	145.4
[M+NH4]+	208.133203	161.6
[M+K]+	229.062538	146.4
[M+H-H2O]+	173.096640	136.0
[M+HCOO]-	235.097581	165.7
[M+CH3COO]-	249.113231	182.8
[M+Na-2H]-	211.074046	147.6
[M]+	190.09883142	144.0
[M]-	190.09992858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe