CID 24976

Ethyl 6-cyanohexanoate

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

CCOC(=O)CCCCCC#N

InChI

InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-7H2,1H3

InChIKey

WPGIMPZMPWRYAI-UHFFFAOYSA-N

Compound name

ethyl 6-cyanohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 169.11028 Da
Monoisotopic Mass: 1.4
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]+	170.11756	135.1
[M+Na]+	192.09950	143.2
[M-H]-	168.10300	135.7
[M+NH4]+	187.14410	153.8
[M+K]+	208.07344	142.7
[M+H-H2O]+	152.10754	123.6
[M+HCOO]-	214.10848	154.5
[M+CH3COO]-	228.12413	193.0
[M+Na-2H]-	190.08495	139.7
[M]+	169.10973	133.9
[M]-	169.11083	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe