CID 13569857

6-octyn-2-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC#CCCCC(=O)C

InChI

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h5-7H2,1-2H3

InChIKey

WOUCJINTQCLGSR-UHFFFAOYSA-N

Compound name

oct-6-yn-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 124.08881 Da
Monoisotopic Mass: 1.3
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	128.2
[M-H]-	123.08153	118.2
[M+Na-2H]-	145.06348	127.7
[M]+	124.08826	124.6
[M]-	124.08936	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe