CID 5063513

Propanenitrile, 3-(octadecyloxy)-

Structural Information

Molecular Formula

C₂₁H₄₁NO

SMILES

CCCCCCCCCCCCCCCCCCOCCC#N

InChI

InChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h2-18,20-21H2,1H3

InChIKey

MKNBEAIORABCMG-UHFFFAOYSA-N

Compound name

3-octadecoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 323.31882 Da
Monoisotopic Mass: 8.6
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]+	324.32610	177.7
[M+Na]+	346.30804	181.3
[M-H]-	322.31154	176.2
[M+NH4]+	341.35264	191.0
[M+K]+	362.28198	177.5
[M+H-H2O]+	306.31608	164.3
[M+HCOO]-	368.31702	194.2
[M+CH3COO]-	382.33267	224.2
[M+Na-2H]-	344.29349	178.1
[M]+	323.31827	180.7
[M]-	323.31937	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe