CID 5281145

Dehydrofalcarinone

Structural Information

Molecular Formula

C₁₇H₂₀O

SMILES

C=CCCCCC/C=C\CC#CC#CC(=O)C=C

InChI

InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10-

InChIKey

HLHBDMWPPKHNDQ-KHPPLWFESA-N

Compound name

(9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.15141 Da
Monoisotopic Mass: 5.5
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]+	241.15869	165.2
[M+Na]+	263.14063	173.5
[M-H]-	239.14413	165.5
[M+NH4]+	258.18523	177.0
[M+K]+	279.11457	167.7
[M+H-H2O]+	223.14867	151.4
[M+HCOO]-	285.14961	173.4
[M+CH3COO]-	299.16526	216.2
[M+Na-2H]-	261.12608	163.9
[M]+	240.15086	158.3
[M]-	240.15196	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe