CID 3448995

4,4-dimethyl-hept-6-en-3-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

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

InChI

InChI=1S/C9H16O/c1-5-7-9(3,4)8(10)6-2/h5H,1,6-7H2,2-4H3

InChIKey

LYHOKLPEHBTETF-UHFFFAOYSA-N

Compound name

4,4-dimethylhept-6-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 140.12012 Da
Monoisotopic Mass: 2.4
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]+	141.127396	131.7
[M+Na]+	163.109338	138.6
[M-H]-	139.112844	132.1
[M+NH4]+	158.153943	153.7
[M+K]+	179.083278	137.8
[M+H-H2O]+	123.117380	127.9
[M+HCOO]-	185.118321	152.7
[M+CH3COO]-	199.133971	177.6
[M+Na-2H]-	161.094786	136.9
[M]+	140.11957142	133.2
[M]-	140.12066858	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe