CID 9531

1,12-difluorododecan-6-one

Structural Information

Molecular Formula

C₁₂H₂₂F₂O

SMILES

C(CCCF)CCC(=O)CCCCCF

InChI

InChI=1S/C12H22F2O/c13-10-6-2-1-4-8-12(15)9-5-3-7-11-14/h1-11H2

InChIKey

KWUADAXPLHYOGY-UHFFFAOYSA-N

Compound name

1,12-difluorododecan-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.16386 Da
Monoisotopic Mass: 3.2
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]+	221.17114	153.6
[M+Na]+	243.15308	158.4
[M-H]-	219.15658	150.0
[M+NH4]+	238.19768	172.0
[M+K]+	259.12702	156.1
[M+H-H2O]+	203.16112	146.1
[M+HCOO]-	265.16206	172.7
[M+CH3COO]-	279.17771	192.8
[M+Na-2H]-	241.13853	155.0
[M]+	220.16331	154.8
[M]-	220.16441	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.