CID 87236

Pentyl cyanoacetate

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CCCCCOC(=O)CC#N

InChI

InChI=1S/C8H13NO2/c1-2-3-4-7-11-8(10)5-6-9/h2-5,7H2,1H3

InChIKey

OCJMNSVWIYIHRK-UHFFFAOYSA-N

Compound name

pentyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
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	131.1
[M+Na]+	178.08386	139.6
[M-H]-	154.08736	131.9
[M+NH4]+	173.12846	150.3
[M+K]+	194.05780	139.3
[M+H-H2O]+	138.09190	119.8
[M+HCOO]-	200.09284	150.8
[M+CH3COO]-	214.10849	190.3
[M+Na-2H]-	176.06931	136.2
[M]+	155.09409	129.5
[M]-	155.09519	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe