CID 9815689

2-octyl cyanoacrylate

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

CCCCCCC(C)OC(=O)C(=C)C#N

InChI

InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3

InChIKey

CQVWXNBVRLKXPE-UHFFFAOYSA-N

Compound name

octan-2-yl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 397
References: 5996
Patents: 209.14159 Da
Monoisotopic Mass: 3.9
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	149.3
[M+Na]+	232.13081	156.1
[M-H]-	208.13431	149.5
[M+NH4]+	227.17541	166.3
[M+K]+	248.10475	155.1
[M+H-H2O]+	192.13885	137.5
[M+HCOO]-	254.13979	166.1
[M+CH3COO]-	268.15544	201.8
[M+Na-2H]-	230.11626	150.0
[M]+	209.14104	147.2
[M]-	209.14214	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe