CID 91896

56505-03-4

Structural Information

Molecular Formula

C₁₃H₂₁NO

SMILES

CC(=CCCC(=CCOCCC#N)C)C

InChI

InChI=1S/C13H21NO/c1-12(2)6-4-7-13(3)8-11-15-10-5-9-14/h6,8H,4-5,7,10-11H2,1-3H3

InChIKey

LHHLNYVTCLDRMJ-UHFFFAOYSA-N

Compound name

3-(3,7-dimethylocta-2,6-dienoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 207.16231 Da
Monoisotopic Mass: 3.1
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]+	208.169586	150.3
[M+Na]+	230.151528	157.1
[M-H]-	206.155034	150.4
[M+NH4]+	225.196133	167.6
[M+K]+	246.125468	154.9
[M+H-H2O]+	190.159570	138.5
[M+HCOO]-	252.160511	167.6
[M+CH3COO]-	266.176161	201.4
[M+Na-2H]-	228.136976	151.7
[M]+	207.16176142	147.8
[M]-	207.16285858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe