CID 6435839

Heptyl cinnamate

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

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

InChI

InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+

InChIKey

DCXNRXBLAGAHIL-OUKQBFOZSA-N

Compound name

heptyl (E)-3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 95
Patents: 246.16199 Da
Monoisotopic Mass: 5.5
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]+	247.169266	161.1
[M+Na]+	269.151208	165.9
[M-H]-	245.154714	163.5
[M+NH4]+	264.195813	178.3
[M+K]+	285.125148	162.6
[M+H-H2O]+	229.159250	154.1
[M+HCOO]-	291.160191	183.2
[M+CH3COO]-	305.175841	194.2
[M+Na-2H]-	267.136656	164.2
[M]+	246.16144142	164.2
[M]-	246.16253858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe