CID 249721

Ethyl 2-cyanopentanoate

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

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

InChI

InChI=1S/C8H13NO2/c1-3-5-7(6-9)8(10)11-4-2/h7H,3-5H2,1-2H3

InChIKey

MLVRCZPSHCVRHN-UHFFFAOYSA-N

Compound name

ethyl 2-cyanopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 155.09464 Da
Monoisotopic Mass: 1.8
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]+	156.10192	132.4
[M+Na]+	178.08386	140.7
[M-H]-	154.08736	133.2
[M+NH4]+	173.12846	151.5
[M+K]+	194.05780	140.8
[M+H-H2O]+	138.09190	121.1
[M+HCOO]-	200.09284	151.2
[M+CH3COO]-	214.10849	191.1
[M+Na-2H]-	176.06931	136.3
[M]+	155.09409	130.2
[M]-	155.09519	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe