CID 81991

7476-06-4

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂

SMILES

C1=CC(=CC=C1C#N)OCCCOC2=CC=C(C=C2)C#N

InChI

InChI=1S/C17H14N2O2/c18-12-14-2-6-16(7-3-14)20-10-1-11-21-17-8-4-15(13-19)5-9-17/h2-9H,1,10-11H2

InChIKey

MFRPGHISIXEJAA-UHFFFAOYSA-N

Compound name

4-[3-(4-cyanophenoxy)propoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 278.10553 Da
Monoisotopic Mass: 3.4
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]+	279.112806	171.9
[M+Na]+	301.094748	181.9
[M-H]-	277.098254	176.1
[M+NH4]+	296.139353	182.2
[M+K]+	317.068688	175.7
[M+H-H2O]+	261.102790	155.5
[M+HCOO]-	323.103731	184.5
[M+CH3COO]-	337.119381	226.0
[M+Na-2H]-	299.080196	173.5
[M]+	278.10498142	165.7
[M]-	278.10607858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe