CID 98011

Ethyl 2-cyanohexanoate

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

CCCCC(C#N)C(=O)OCC

InChI

InChI=1S/C9H15NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h8H,3-6H2,1-2H3

InChIKey

YMUSKLAPOQSFAH-UHFFFAOYSA-N

Compound name

ethyl 2-cyanohexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 169.11028 Da
Monoisotopic Mass: 2.4
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]+	170.117556	136.5
[M+Na]+	192.099498	144.3
[M-H]-	168.103004	137.1
[M+NH4]+	187.144103	155.1
[M+K]+	208.073438	144.2
[M+H-H2O]+	152.107540	125.0
[M+HCOO]-	214.108481	154.9
[M+CH3COO]-	228.124131	193.8
[M+Na-2H]-	190.084946	139.8
[M]+	169.10973142	134.6
[M]-	169.11082858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe