CID 5356261

Hexanoic acid, 3-phenyl-2-propenyl ester

Structural Information

Molecular Formula

C₁₅H₂₀O₂

SMILES

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

InChI

InChI=1S/C15H20O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-11H,2-3,5,12-13H2,1H3/b11-8+

InChIKey

BHXVENZBMFLCKE-DHZHZOJOSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 232.14633 Da
Monoisotopic Mass: 4.2
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]+	233.153606	156.4
[M+Na]+	255.135548	161.7
[M-H]-	231.139054	159.1
[M+NH4]+	250.180153	174.3
[M+K]+	271.109488	158.6
[M+H-H2O]+	215.143590	149.6
[M+HCOO]-	277.144531	178.9
[M+CH3COO]-	291.160181	191.2
[M+Na-2H]-	253.120996	160.1
[M]+	232.14578142	159.2
[M]-	232.14687858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe