CID 23167

Ocrilate

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

CCCCCCCCOC(=O)C(=C)C#N

InChI

InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

InChIKey

RPQUGMLCZLGZTG-UHFFFAOYSA-N

Compound name

octyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 385
References: 3465
Patents: 209.14159 Da
Monoisotopic Mass: 4.1
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]+	210.14887	149.5
[M+Na]+	232.13081	158.0
[M+NH4]+	227.17541	152.4
[M+K]+	248.10475	149.5
[M-H]-	208.13431	140.9
[M+Na-2H]-	230.11626	149.1
[M]+	209.14104	147.1
[M]-	209.14214	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe