CID 5362591

(e)-oct-2-enyl butyrate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCC/C=C/COC(=O)CCC

InChI

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+

InChIKey

GPINUUWEKPNDBB-CMDGGOBGSA-N

Compound name

[(E)-oct-2-enyl] butanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 41
Patents: 198.16199 Da
Monoisotopic Mass: 3.9
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]+	199.16927	149.8
[M+Na]+	221.15121	159.0
[M+NH4]+	216.19581	156.4
[M+K]+	237.12515	152.3
[M-H]-	197.15471	148.5
[M+Na-2H]-	219.13666	151.9
[M]+	198.16144	150.4
[M]-	198.16254	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe