CID 118262

1-hexen-3-yl acetate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCC(C=C)OC(=O)C

InChI

InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3

InChIKey

XCAHGFCKEWDQJK-UHFFFAOYSA-N

Compound name

hex-1-en-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 49
Patents: 142.09938 Da
Monoisotopic Mass: 2.0
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]+	143.10666	132.2
[M+Na]+	165.08860	141.9
[M+NH4]+	160.13320	139.4
[M+K]+	181.06254	137.0
[M-H]-	141.09210	130.9
[M+Na-2H]-	163.07405	135.0
[M]+	142.09883	132.9
[M]-	142.09993	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe