CID 26221

Benzonitrile, 5-amino-2-(octyloxy)-

Structural Information

Molecular Formula

C₁₅H₂₂N₂O

SMILES

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

InChI

InChI=1S/C15H22N2O/c1-2-3-4-5-6-7-10-18-15-9-8-14(17)11-13(15)12-16/h8-9,11H,2-7,10,17H2,1H3

InChIKey

ICDHMUOKNPVOIS-UHFFFAOYSA-N

Compound name

5-amino-2-octoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.17322 Da
Monoisotopic Mass: 4.3
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]+	247.18050	160.0
[M+Na]+	269.16244	170.7
[M+NH4]+	264.20704	164.1
[M+K]+	285.13638	160.1
[M-H]-	245.16594	155.2
[M+Na-2H]-	267.14789	162.7
[M]+	246.17267	159.2
[M]-	246.17377	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe