CID 556873

Schembl13835014

Structural Information

Molecular Formula

C₁₂H₂₀

SMILES

CCCC=CCCC=CCC=C

InChI

InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h3,7-10H,1,4-6,11-12H2,2H3

InChIKey

NDELIMUMKISMLH-UHFFFAOYSA-N

Compound name

dodeca-1,4,8-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 164.1565 Da
Monoisotopic Mass: 4.6
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]+	165.163776	141.3
[M+Na]+	187.145718	147.2
[M-H]-	163.149224	140.8
[M+NH4]+	182.190323	162.4
[M+K]+	203.119658	143.8
[M+H-H2O]+	147.153760	136.5
[M+HCOO]-	209.154701	163.9
[M+CH3COO]-	223.170351	181.6
[M+Na-2H]-	185.131166	145.5
[M]+	164.15595142	142.7
[M]-	164.15704858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe