CID 100933

59044-29-0

Structural Information

Molecular Formula

C₁₈H₂₉ClO

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)Cl

InChI

InChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3

InChIKey

MRKXCQPDRPTZCG-UHFFFAOYSA-N

Compound name

octadeca-9,12,15-trienoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 127
Patents: 296.1907 Da
Monoisotopic Mass: 6.9
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]+	297.19798	177.4
[M+Na]+	319.17992	181.8
[M-H]-	295.18342	175.8
[M+NH4]+	314.22452	193.9
[M+K]+	335.15386	174.6
[M+H-H2O]+	279.18796	172.1
[M+HCOO]-	341.18890	192.9
[M+CH3COO]-	355.20455	204.4
[M+Na-2H]-	317.16537	176.5
[M]+	296.19015	182.9
[M]-	296.19125	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe