CID 5368236

Benzeneacetic acid, (2e)-2-hexenyl ester

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CCC/C=C/COC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h4-10H,2-3,11-12H2,1H3/b8-4+

InChIKey

BYGAPGDXGHDYGP-XBXARRHUSA-N

Compound name

[(E)-hex-2-enyl] 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
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

No literature data available for this compound.

Patent stripe

patents stripe