CID 81977

7467-71-2

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₂

SMILES

C1=CC(=CC=C1C#N)OCCCCCOC2=CC=C(C=C2)C#N

InChI

InChI=1S/C19H18N2O2/c20-14-16-4-8-18(9-5-16)22-12-2-1-3-13-23-19-10-6-17(15-21)7-11-19/h4-11H,1-3,12-13H2

InChIKey

DHTURPCVCDUKBT-UHFFFAOYSA-N

Compound name

4-[5-(4-cyanophenoxy)pentoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 306.13684 Da
Monoisotopic Mass: 4.1
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]+	307.144116	177.2
[M+Na]+	329.126058	186.6
[M-H]-	305.129564	181.1
[M+NH4]+	324.170663	186.7
[M+K]+	345.099998	180.0
[M+H-H2O]+	289.134100	160.5
[M+HCOO]-	351.135041	189.3
[M+CH3COO]-	365.150691	229.8
[M+Na-2H]-	327.111506	178.1
[M]+	306.13629142	171.4
[M]-	306.13738858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe