CID 5367959

Cinnamyl valerate

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

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

InChI

InChI=1S/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3/b10-7+

InChIKey

FLSKWIBFXUNBAW-JXMROGBWSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 218.13068 Da
Monoisotopic Mass: 3.6
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	151.8
[M+Na]+	241.11990	157.5
[M-H]-	217.12340	154.6
[M+NH4]+	236.16450	170.2
[M+K]+	257.09384	154.7
[M+H-H2O]+	201.12794	145.2
[M+HCOO]-	263.12888	174.6
[M+CH3COO]-	277.14453	188.2
[M+Na-2H]-	239.10535	156.0
[M]+	218.13013	154.2
[M]-	218.13123	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe