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

6
Annotation Hits: 4
References: 575
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]+	219.137956	152.0
[M+Na]+	241.119898	157.5
[M-H]-	217.123404	154.9
[M+NH4]+	236.164503	170.3
[M+K]+	257.093838	155.1
[M+H-H2O]+	201.127940	145.5
[M+HCOO]-	263.128881	173.8
[M+CH3COO]-	277.144531	189.0
[M+Na-2H]-	239.105346	155.0
[M]+	218.13013142	153.8
[M]-	218.13122858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe