CID 145161

4-(octyloxy)benzonitrile

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

CCCCCCCCOC1=CC=C(C=C1)C#N

InChI

InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3

InChIKey

GFNSBTARZPEIPN-UHFFFAOYSA-N

Compound name

4-octoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 231.16231 Da
Monoisotopic Mass: 5.2
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]+	232.169586	153.3
[M+Na]+	254.151528	161.5
[M-H]-	230.155034	155.9
[M+NH4]+	249.196133	169.7
[M+K]+	270.125468	157.4
[M+H-H2O]+	214.159570	140.3
[M+HCOO]-	276.160511	172.7
[M+CH3COO]-	290.176161	204.8
[M+Na-2H]-	252.136976	157.6
[M]+	231.16176142	151.8
[M]-	231.16285858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe