CID 102844

2550-11-0

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

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

InChI

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

InChIKey

WKQWDIFHKYWRTA-UHFFFAOYSA-N

Compound name

4,7-dimethyloct-6-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 476
Patents: 154.13577 Da
Monoisotopic Mass: 2.9
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]+	155.143046	137.6
[M+Na]+	177.124988	143.3
[M-H]-	153.128494	137.6
[M+NH4]+	172.169593	158.8
[M+K]+	193.098928	142.7
[M+H-H2O]+	137.133030	133.1
[M+HCOO]-	199.133971	157.8
[M+CH3COO]-	213.149621	181.4
[M+Na-2H]-	175.110436	139.0
[M]+	154.13522142	138.5
[M]-	154.13631858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe