CID 543221

5-ethyl-4-methyl-4-hepten-3-one

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

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

InChI

InChI=1S/C10H18O/c1-5-9(6-2)8(4)10(11)7-3/h5-7H2,1-4H3

InChIKey

IDPSLUYWEQFHAM-UHFFFAOYSA-N

Compound name

5-ethyl-4-methylhept-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 154.13577 Da
Monoisotopic Mass: 3.1
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]+	155.14305	138.3
[M+Na]+	177.12499	147.8
[M+NH4]+	172.16959	145.7
[M+K]+	193.09893	142.6
[M-H]-	153.12849	137.3
[M+Na-2H]-	175.11044	140.7
[M]+	154.13522	139.1
[M]-	154.13632	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe