CID 586191

81250-41-1

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

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

InChI

InChI=1S/C10H16O/c1-8(2)6-7-10(4,5)9(3)11/h7H,1-5H3

InChIKey

MMLSXKDAXYUEEL-UHFFFAOYSA-N

Compound name

3,3,6-trimethylhepta-4,5-dien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 152.12012 Da
Monoisotopic Mass: 2.1
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]+	153.127396	134.4
[M+Na]+	175.109338	141.2
[M-H]-	151.112844	134.8
[M+NH4]+	170.153943	155.9
[M+K]+	191.083278	139.9
[M+H-H2O]+	135.117380	130.7
[M+HCOO]-	197.118321	154.4
[M+CH3COO]-	211.133971	179.1
[M+Na-2H]-	173.094786	137.9
[M]+	152.11957142	134.7
[M]-	152.12066858	134.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.