CID 4384482

Octyl cyanoacetate

Structural Information

Molecular Formula

C₁₁H₁₉NO₂

SMILES

CCCCCCCCOC(=O)CC#N

InChI

InChI=1S/C11H19NO2/c1-2-3-4-5-6-7-10-14-11(13)8-9-12/h2-8,10H2,1H3

InChIKey

MBCTWXWDQMXVDF-UHFFFAOYSA-N

Compound name

octyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 279
Patents: 197.14159 Da
Monoisotopic Mass: 3.3
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]+	198.14887	143.1
[M+Na]+	220.13081	150.4
[M-H]-	196.13431	143.3
[M+NH4]+	215.17541	160.8
[M+K]+	236.10475	149.4
[M+H-H2O]+	180.13885	131.2
[M+HCOO]-	242.13979	161.9
[M+CH3COO]-	256.15544	198.4
[M+Na-2H]-	218.11626	146.8
[M]+	197.14104	142.5
[M]-	197.14214	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe