CID 537536

5-hexenyl acetate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(=O)OCCCCC=C

InChI

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3

InChIKey

MPLWNENKBSBMFN-UHFFFAOYSA-N

Compound name

hex-5-enyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 324
Patents: 142.09938 Da
Monoisotopic Mass: 2.3
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]+	143.106656	131.3
[M+Na]+	165.088598	138.2
[M-H]-	141.092104	131.5
[M+NH4]+	160.133203	153.1
[M+K]+	181.062538	137.7
[M+H-H2O]+	125.096640	126.7
[M+HCOO]-	187.097581	154.4
[M+CH3COO]-	201.113231	175.5
[M+Na-2H]-	163.074046	136.3
[M]+	142.09883142	134.2
[M]-	142.09992858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe