CID 81197

Pentyl 2-cyanoacrylate

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CCCCCOC(=O)C(=C)C#N

InChI

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

InChIKey

SXRFXXNXVPFXDU-UHFFFAOYSA-N

Compound name

pentyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 796
Patents: 167.09464 Da
Monoisotopic Mass: 2.4
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]+	168.101916	136.2
[M+Na]+	190.083858	144.3
[M-H]-	166.087364	136.8
[M+NH4]+	185.128463	154.8
[M+K]+	206.057798	143.6
[M+H-H2O]+	150.091900	124.8
[M+HCOO]-	212.092841	154.8
[M+CH3COO]-	226.108491	192.9
[M+Na-2H]-	188.069306	139.5
[M]+	167.09409142	133.6
[M]-	167.09518858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe