CID 17121

1-octen-3-yl acetate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC(C=C)OC(=O)C

InChI

InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3

InChIKey

DOJDQRFOTHOBEK-UHFFFAOYSA-N

Compound name

oct-1-en-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 1789
Patents: 170.13068 Da
Monoisotopic Mass: 3.1
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]+	171.13796	140.9
[M+Na]+	193.11990	146.8
[M-H]-	169.12340	140.8
[M+NH4]+	188.16450	161.5
[M+K]+	209.09384	146.2
[M+H-H2O]+	153.12794	136.0
[M+HCOO]-	215.12888	162.4
[M+CH3COO]-	229.14453	182.4
[M+Na-2H]-	191.10535	143.5
[M]+	170.13013	143.9
[M]-	170.13123	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe