CID 102481

760-97-4

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

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

InChI

InChI=1S/C9H16O/c1-7(2)5-6-8(3)9(4)10/h5,8H,6H2,1-4H3

InChIKey

GFFWTYGLHZTFHM-UHFFFAOYSA-N

Compound name

3,6-dimethylhept-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
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]+	141.12740	132.8
[M+Na]+	163.10934	138.9
[M-H]-	139.11284	133.1
[M+NH4]+	158.15394	154.6
[M+K]+	179.08328	138.6
[M+H-H2O]+	123.11738	128.5
[M+HCOO]-	185.11832	153.4
[M+CH3COO]-	199.13397	178.4
[M+Na-2H]-	161.09479	134.8
[M]+	140.11957	133.3
[M]-	140.12067	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe