CID 5367759

3-nonen-5-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCCCC(=O)/C=C/CC

InChI

InChI=1S/C9H16O/c1-3-5-7-9(10)8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+

InChIKey

FRMKAKWKXLDSSR-FNORWQNLSA-N

Compound name

(E)-non-3-en-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 140.12012 Da
Monoisotopic Mass: 2.6
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]+	141.12740	132.9
[M+Na]+	163.10934	139.3
[M-H]-	139.11284	132.9
[M+NH4]+	158.15394	154.8
[M+K]+	179.08328	138.2
[M+H-H2O]+	123.11738	128.3
[M+HCOO]-	185.11832	155.4
[M+CH3COO]-	199.13397	176.7
[M+Na-2H]-	161.09479	137.3
[M]+	140.11957	134.7
[M]-	140.12067	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe