CID 13164

Vinyl octanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCCC(=O)OC=C

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h4H,2-3,5-9H2,1H3

InChIKey

QBDADGJLZNIRFQ-UHFFFAOYSA-N

Compound name

ethenyl octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 9331
Patents: 170.13068 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]+	171.13796	140.8
[M+Na]+	193.11990	150.4
[M+NH4]+	188.16450	147.8
[M+K]+	209.09384	144.2
[M-H]-	169.12340	139.6
[M+Na-2H]-	191.10535	143.4
[M]+	170.13013	141.5
[M]-	170.13123	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe