CID 96938

5,8-tridecadiyn-7-one

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CCCCC#CC(=O)C#CCCCC

InChI

InChI=1S/C13H18O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-8H2,1-2H3

InChIKey

HIMXZONSEQRTFZ-UHFFFAOYSA-N

Compound name

trideca-5,8-diyn-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 190.13577 Da
Monoisotopic Mass: 5.0
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]+	191.14305	164.6
[M+Na]+	213.12499	172.3
[M+NH4]+	208.16959	164.7
[M+K]+	229.09893	161.7
[M-H]-	189.12849	152.4
[M+Na-2H]-	211.11044	161.8
[M]+	190.13522	160.9
[M]-	190.13632	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe