CID 5355855

Cinnamyl isovalerate

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CC(C)CC(=O)OC/C=C/C1=CC=CC=C1

InChI

InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+

InChIKey

FOCMOGKCPPTERB-RMKNXTFCSA-N

Compound name

[(E)-3-phenylprop-2-enyl] 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 548
Patents: 218.13068 Da
Monoisotopic Mass: 3.9
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]+	219.13796	152.1
[M+Na]+	241.11990	163.6
[M+NH4]+	236.16450	159.6
[M+K]+	257.09384	156.8
[M-H]-	217.12340	153.5
[M+Na-2H]-	239.10535	157.7
[M]+	218.13013	154.0
[M]-	218.13123	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe