CID 166376

Allyl 2-nonynoate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCCCCCC#CC(=O)OCC=C

InChI

InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-8,11H2,1H3

InChIKey

LBOWPISEXWHMQT-UHFFFAOYSA-N

Compound name

prop-2-enyl non-2-ynoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 194.13068 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]+	195.137956	144.0
[M+Na]+	217.119898	152.1
[M-H]-	193.123404	143.2
[M+NH4]+	212.164503	161.7
[M+K]+	233.093838	149.3
[M+H-H2O]+	177.127940	132.9
[M+HCOO]-	239.128881	160.6
[M+CH3COO]-	253.144531	192.4
[M+Na-2H]-	215.105346	146.6
[M]+	194.13013142	142.1
[M]-	194.13122858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe