CID 87237

Decyl cyanoacetate

Structural Information

Molecular Formula

C₁₃H₂₃NO₂

SMILES

CCCCCCCCCCOC(=O)CC#N

InChI

InChI=1S/C13H23NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-10,12H2,1H3

InChIKey

FEPOSCQQECTWHH-UHFFFAOYSA-N

Compound name

decyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 225.17288 Da
Monoisotopic Mass: 4.4
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]+	226.18016	151.0
[M+Na]+	248.16210	157.6
[M-H]-	224.16560	150.9
[M+NH4]+	243.20670	167.7
[M+K]+	264.13604	156.1
[M+H-H2O]+	208.17014	138.8
[M+HCOO]-	270.17108	169.2
[M+CH3COO]-	284.18673	203.8
[M+Na-2H]-	246.14755	153.7
[M]+	225.17233	151.1
[M]-	225.17343	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe