CID 3086639

3,12-tridecadienenitrile

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

C=CCCCCCCCC=CCC#N

InChI

InChI=1S/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2

InChIKey

DBWSGRFEGVADLQ-UHFFFAOYSA-N

Compound name

trideca-3,12-dienenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 820
Patents: 191.1674 Da
Monoisotopic Mass: 4.7
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]+	192.174676	144.6
[M+Na]+	214.156618	151.8
[M-H]-	190.160124	144.6
[M+NH4]+	209.201223	162.6
[M+K]+	230.130558	148.4
[M+H-H2O]+	174.164660	132.9
[M+HCOO]-	236.165601	163.5
[M+CH3COO]-	250.181251	198.9
[M+Na-2H]-	212.142066	148.5
[M]+	191.16685142	142.1
[M]-	191.16794858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe