CID 537394

Hept-6-yn-2-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

CC(=O)CCCC#C

InChI

InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h1H,4-6H2,2H3

InChIKey

HYDAEDXXFPPLQI-UHFFFAOYSA-N

Compound name

hept-6-yn-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 110.073166 Da
Monoisotopic Mass: 0.8
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]+	111.08044	122.2
[M+Na]+	133.06238	132.9
[M+NH4]+	128.10699	126.9
[M+K]+	149.03632	124.4
[M-H]-	109.06589	114.1
[M+Na-2H]-	131.04783	123.8
[M]+	110.07262	120.5
[M]-	110.07371	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe