CID 537786

106943-83-3

Structural Information

Molecular Formula

C₁₃H₁₄N₂O

SMILES

CCCCCOC1=CC(=C(C=C1)C#N)C#N

InChI

InChI=1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3

InChIKey

LEYRHJFOAFEIDH-UHFFFAOYSA-N

Compound name

4-pentoxybenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 214.11061 Da
Monoisotopic Mass: 3.1
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]+	215.11789	171.0
[M+Na]+	237.09983	179.9
[M+NH4]+	232.14443	171.7
[M+K]+	253.07377	168.7
[M-H]-	213.10333	161.4
[M+Na-2H]-	235.08528	170.5
[M]+	214.11006	168.3
[M]-	214.11116	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe