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]+	191.143046	152.2
[M+Na]+	213.124988	161.0
[M-H]-	189.128494	152.9
[M+NH4]+	208.169593	165.5
[M+K]+	229.098928	157.3
[M+H-H2O]+	173.133030	138.8
[M+HCOO]-	235.133971	161.0
[M+CH3COO]-	249.149621	210.2
[M+Na-2H]-	211.110436	152.7
[M]+	190.13522142	145.7
[M]-	190.13631858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe