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	125.3
[M+Na]+	147.07803	134.5
[M-H]-	123.08153	125.2
[M+NH4]+	142.12263	145.5
[M+K]+	163.05197	132.9
[M+H-H2O]+	107.08607	115.1
[M+HCOO]-	169.08701	142.7
[M+CH3COO]-	183.10266	181.9
[M+Na-2H]-	145.06348	130.0
[M]+	124.08826	121.6
[M]-	124.08936	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe