CID 3023691

3-heptylidenepentane-2,4-dione

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCCCC=C(C(=O)C)C(=O)C

InChI

InChI=1S/C12H20O2/c1-4-5-6-7-8-9-12(10(2)13)11(3)14/h9H,4-8H2,1-3H3

InChIKey

IKWSCVCGBUEZJD-UHFFFAOYSA-N

Compound name

3-heptylidenepentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.14633 Da
Monoisotopic Mass: 3.3
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]+	197.153606	148.5
[M+Na]+	219.135548	153.6
[M-H]-	195.139054	148.1
[M+NH4]+	214.180153	167.9
[M+K]+	235.109488	152.3
[M+H-H2O]+	179.143590	143.4
[M+HCOO]-	241.144531	168.5
[M+CH3COO]-	255.160181	188.4
[M+Na-2H]-	217.120996	148.8
[M]+	196.14578142	150.9
[M]-	196.14687858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.