CID 61410

Allyl nonanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCCC(=O)OCC=C

InChI

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-11H2,1H3

InChIKey

MFLWLDDOGSNSKO-UHFFFAOYSA-N

Compound name

prop-2-enyl nonanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 6
References: 340
Patents: 198.16199 Da
Monoisotopic Mass: 4.3
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]+	199.16927	150.0
[M+Na]+	221.15121	155.2
[M-H]-	197.15471	149.4
[M+NH4]+	216.19581	169.5
[M+K]+	237.12515	153.6
[M+H-H2O]+	181.15925	144.5
[M+HCOO]-	243.16019	171.8
[M+CH3COO]-	257.17584	187.7
[M+Na-2H]-	219.13666	152.7
[M]+	198.16144	154.4
[M]-	198.16254	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe