CID 155529969

Chembl4464144

Structural Information

Molecular Formula

C₁₇H₁₉NO

SMILES

C(CCC=O)CCC#CC#CC#CCCCCC#N

InChI

InChI=1S/C17H19NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h17H,7-15H2

InChIKey

ICEBSFZQPYXLHJ-UHFFFAOYSA-N

Compound name

17-oxoheptadeca-6,8,10-triynenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.14667 Da
Monoisotopic Mass: 3.5
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]+	254.15395	163.3
[M+Na]+	276.13589	168.3
[M-H]-	252.13939	166.9
[M+NH4]+	271.18049	167.2
[M+K]+	292.10983	165.7
[M+H-H2O]+	236.14393	155.7
[M+HCOO]-	298.14487	164.0
[M+CH3COO]-	312.16052	245.6
[M+Na-2H]-	274.12134	160.7
[M]+	253.14612	159.0
[M]-	253.14722	159.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.