CID 131751446

Chebi:185558

Structural Information

Molecular Formula

C₁₆H₁₇NO

SMILES

C#CC#CCC/C=C\C=C\C(=O)N1CCCC=C1

InChI

InChI=1S/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2/b8-7-,13-10+

InChIKey

OGBLCPGFTJJOTG-BRSIODNASA-N

Compound name

(2E,4Z)-1-(3,4-dihydro-2H-pyridin-1-yl)undeca-2,4-dien-8,10-diyn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 239.13101 Da
Monoisotopic Mass: 2.9
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]+	240.138286	164.0
[M+Na]+	262.120228	172.0
[M-H]-	238.123734	164.0
[M+NH4]+	257.164833	174.2
[M+K]+	278.094168	165.2
[M+H-H2O]+	222.128270	148.6
[M+HCOO]-	284.129211	170.1
[M+CH3COO]-	298.144861	213.9
[M+Na-2H]-	260.105676	163.0
[M]+	239.13046142	153.6
[M]-	239.13155858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe