CID 10558623

4,4-dimethylhex-5-ynal

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

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

InChI

InChI=1S/C8H12O/c1-4-8(2,3)6-5-7-9/h1,7H,5-6H2,2-3H3

InChIKey

PPPCDLWSEAOPAD-UHFFFAOYSA-N

Compound name

4,4-dimethylhex-5-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 124.08881 Da
Monoisotopic Mass: 1.5
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]+	125.09609	126.4
[M+Na]+	147.07803	136.9
[M+NH4]+	142.12263	130.9
[M+K]+	163.05197	128.6
[M-H]-	123.08153	117.9
[M+Na-2H]-	145.06348	128.0
[M]+	124.08826	124.6
[M]-	124.08936	124.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.