CID 11651673

Chembl454195

Structural Information

Molecular Formula

C₁₆H₂₁NO

SMILES

CC#CC#CCC/C=C\C=C\C(=O)NCC(C)C

InChI

InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b11-10-,13-12+

InChIKey

FOAKNWSNLWCNHO-JPYSRSMKSA-N

Compound name

(2E,4Z)-N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 38
Patents: 243.16231 Da
Monoisotopic Mass: 3.7
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]+	244.16959	168.5
[M+Na]+	266.15153	175.9
[M-H]-	242.15503	168.7
[M+NH4]+	261.19613	179.9
[M+K]+	282.12547	171.4
[M+H-H2O]+	226.15957	154.4
[M+HCOO]-	288.16051	176.6
[M+CH3COO]-	302.17616	218.0
[M+Na-2H]-	264.13698	166.5
[M]+	243.16176	160.6
[M]-	243.16286	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe