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: 69
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]+	111.080442	121.0
[M+Na]+	133.062384	130.5
[M-H]-	109.065890	121.0
[M+NH4]+	128.106989	141.6
[M+K]+	149.036324	129.0
[M+H-H2O]+	93.070426	110.9
[M+HCOO]-	155.071367	138.6
[M+CH3COO]-	169.087017	179.8
[M+Na-2H]-	131.047832	126.1
[M]+	110.07261742	117.0
[M]-	110.07371458	117.0

Literature stripe

literature stripe

Patent stripe

patents stripe