CID 98145

3-hepten-2-one, 5-ethyl-

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCC(CC)C=CC(=O)C

InChI

InChI=1S/C9H16O/c1-4-9(5-2)7-6-8(3)10/h6-7,9H,4-5H2,1-3H3

InChIKey

MTNXTOAQNAWJRM-UHFFFAOYSA-N

Compound name

5-ethylhept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
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	133.0
[M+Na]+	163.10934	139.3
[M-H]-	139.11284	133.1
[M+NH4]+	158.15394	154.9
[M+K]+	179.08328	138.5
[M+H-H2O]+	123.11738	128.6
[M+HCOO]-	185.11832	154.6
[M+CH3COO]-	199.13397	177.5
[M+Na-2H]-	161.09479	136.2
[M]+	140.11957	134.2
[M]-	140.12067	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe