CID 93831

Allyl decanoate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCCCCC(=O)OCC=C

InChI

InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h4H,2-3,5-12H2,1H3

InChIKey

DQVOTEHORLHPRW-UHFFFAOYSA-N

Compound name

prop-2-enyl decanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 732
Patents: 212.17763 Da
Monoisotopic Mass: 4.8
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]+	213.18491	154.6
[M+Na]+	235.16685	159.4
[M-H]-	211.17035	153.8
[M+NH4]+	230.21145	173.5
[M+K]+	251.14079	157.5
[M+H-H2O]+	195.17489	149.0
[M+HCOO]-	257.17583	176.0
[M+CH3COO]-	271.19148	190.7
[M+Na-2H]-	233.15230	156.8
[M]+	212.17708	159.4
[M]-	212.17818	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe