CID 15688760

28247-14-5

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CCOC(=O)C1(CCCC1)C#N

InChI

InChI=1S/C9H13NO2/c1-2-12-8(11)9(7-10)5-3-4-6-9/h2-6H2,1H3

InChIKey

VPWIERPHIAKPOH-UHFFFAOYSA-N

Compound name

ethyl 1-cyanocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 167.09464 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]+	168.10192	137.0
[M+Na]+	190.08386	146.1
[M-H]-	166.08736	140.3
[M+NH4]+	185.12846	158.8
[M+K]+	206.05780	143.4
[M+H-H2O]+	150.09190	125.9
[M+HCOO]-	212.09284	155.8
[M+CH3COO]-	226.10849	189.0
[M+Na-2H]-	188.06931	141.0
[M]+	167.09409	131.7
[M]-	167.09519	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe