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: 387
References: 3705
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]+	210.148866	148.2
[M+Na]+	232.130808	155.2
[M-H]-	208.134314	148.3
[M+NH4]+	227.175413	165.3
[M+K]+	248.104748	153.7
[M+H-H2O]+	192.138850	136.3
[M+HCOO]-	254.139791	165.9
[M+CH3COO]-	268.155441	201.0
[M+Na-2H]-	230.116256	150.1
[M]+	209.14104142	146.6
[M]-	209.14213858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe