CID 137635

5-hexyn-2-one

Structural Information

Molecular Formula

SMILES

CC(=O)CCC#C

InChI

InChI=1S/C6H8O/c1-3-4-5-6(2)7/h1H,4-5H2,2H3

InChIKey

MQVQPQJPNZJTAY-UHFFFAOYSA-N

Compound name

hex-5-yn-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 96.05752 Da
Monoisotopic Mass: 0.6
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]+	97.064796	118.2
[M+Na]+	119.04674	129.1
[M+NH4]+	114.09134	123.0
[M+K]+	135.02068	120.8
[M-H]-	95.050244	110.2
[M+Na-2H]-	117.03219	120.1
[M]+	96.056971	116.5
[M]-	96.058069	116.5

Literature stripe

literature stripe

Patent stripe

patents stripe