CID 142458114

Refchem:522872

Structural Information

Molecular Formula

C₁₀H₁₇N

SMILES

CCCCC(=CCC#N)CC

InChI

InChI=1S/C10H17N/c1-3-5-7-10(4-2)8-6-9-11/h8H,3-7H2,1-2H3

InChIKey

XFCNAEOOIGRASU-UHFFFAOYSA-N

Compound name

4-ethyloct-3-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 151.1361 Da
Monoisotopic Mass: 3.5
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]+	152.14338	134.7
[M+Na]+	174.12532	142.5
[M-H]-	150.12882	135.2
[M+NH4]+	169.16992	154.1
[M+K]+	190.09926	140.8
[M+H-H2O]+	134.13336	123.4
[M+HCOO]-	196.13430	153.3
[M+CH3COO]-	210.14995	192.3
[M+Na-2H]-	172.11077	138.8
[M]+	151.13555	131.2
[M]-	151.13665	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe