CID 15395

1-hexen-3-one

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CCCC(=O)C=C

InChI

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3

InChIKey

JTHNLKXLWOXOQK-UHFFFAOYSA-N

Compound name

hex-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 17860
Patents: 98.073166 Da
Monoisotopic Mass: 1.4
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]+	99.080442	118.6
[M+Na]+	121.062384	126.2
[M-H]-	97.065890	119.1
[M+NH4]+	116.106989	142.0
[M+K]+	137.036324	125.9
[M+H-H2O]+	81.070426	114.6
[M+HCOO]-	143.071367	142.1
[M+CH3COO]-	157.087017	168.2
[M+Na-2H]-	119.047832	124.7
[M]+	98.07261742	119.3
[M]-	98.07371458	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe