CID 101589680

Schembl24390748

Structural Information

Molecular Formula

C₁₆H₁₉NO

SMILES

C#CC#CCC/C=C/C=C/C(=O)N1CCCCC1

InChI

InChI=1S/C16H19NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10,13H,5-6,9,11-12,14-15H2/b8-7+,13-10+

InChIKey

JGKXLHHRMGZICC-AWGJLQHSSA-N

Compound name

(2E,4E)-1-piperidin-1-ylundeca-2,4-dien-8,10-diyn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 241.14667 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]+	242.15395	163.4
[M+Na]+	264.13589	170.8
[M-H]-	240.13939	163.5
[M+NH4]+	259.18049	173.7
[M+K]+	280.10983	164.1
[M+H-H2O]+	224.14393	148.2
[M+HCOO]-	286.14487	168.7
[M+CH3COO]-	300.16052	214.2
[M+Na-2H]-	262.12134	162.0
[M]+	241.14612	152.2
[M]-	241.14722	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe