CID 102845

6-methyl-3-ethyl-5-hepten-2-one

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

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

InChI

InChI=1S/C10H18O/c1-5-10(9(4)11)7-6-8(2)3/h6,10H,5,7H2,1-4H3

InChIKey

BEGYKUDFIITGRJ-UHFFFAOYSA-N

Compound name

3-ethyl-6-methylhept-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 154.13577 Da
Monoisotopic Mass: 2.8
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

No literature data available for this compound.

Patent stripe

patents stripe