CID 562128

2-methyl-4,6-octadiyn-3-one

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

CC#CC#CC(=O)C(C)C

InChI

InChI=1S/C9H10O/c1-4-5-6-7-9(10)8(2)3/h8H,1-3H3

InChIKey

FDSWXANSLSSTBJ-UHFFFAOYSA-N

Compound name

2-methylocta-4,6-diyn-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 134.07317 Da
Monoisotopic Mass: 2.4
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]+	135.080446	142.1
[M+Na]+	157.062388	151.7
[M-H]-	133.065894	143.3
[M+NH4]+	152.106993	156.6
[M+K]+	173.036328	148.9
[M+H-H2O]+	117.070430	129.2
[M+HCOO]-	179.071371	151.0
[M+CH3COO]-	193.087021	203.9
[M+Na-2H]-	155.047836	143.0
[M]+	134.07262142	134.3
[M]-	134.07371858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe