CID 5365811

4-hexen-3-one

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CCC(=O)/C=C/C

InChI

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+

InChIKey

FEWIGMWODIRUJM-HWKANZROSA-N

Compound name

(E)-hex-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 3
References: 1184
Patents: 98.073166 Da
Monoisotopic Mass: 1.2
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	118.7
[M+Na]+	121.062384	126.5
[M-H]-	97.065890	119.3
[M+NH4]+	116.106989	142.3
[M+K]+	137.036324	126.1
[M+H-H2O]+	81.070426	114.8
[M+HCOO]-	143.071367	142.3
[M+CH3COO]-	157.087017	167.5
[M+Na-2H]-	119.047832	124.9
[M]+	98.07261742	119.4
[M]-	98.07371458	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe