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: 3
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]+	215.117886	155.8
[M+Na]+	237.099828	165.6
[M-H]-	213.103334	159.3
[M+NH4]+	232.144433	168.4
[M+K]+	253.073768	161.8
[M+H-H2O]+	197.107870	140.8
[M+HCOO]-	259.108811	168.7
[M+CH3COO]-	273.124461	219.9
[M+Na-2H]-	235.085276	157.9
[M]+	214.11006142	150.0
[M]-	214.11115858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe