CID 9898802

Hex-5-ynal

Structural Information

Molecular Formula

SMILES

C#CCCCC=O

InChI

InChI=1S/C6H8O/c1-2-3-4-5-6-7/h1,6H,3-5H2

InChIKey

JIBLCOIURXDOGU-UHFFFAOYSA-N

Compound name

hex-5-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 472
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	115.8
[M+Na]+	119.04674	125.8
[M-H]-	95.050244	115.8
[M+NH4]+	114.09134	136.9
[M+K]+	135.02068	124.3
[M+H-H2O]+	79.054780	105.9
[M+HCOO]-	141.05572	134.6
[M+CH3COO]-	155.07137	176.4
[M+Na-2H]-	117.03219	122.6
[M]+	96.056971	112.0
[M]-	96.058069	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe