CID 53362434

22515-17-9

Structural Information

Molecular Formula

C₉H₁₂F₂O₃

SMILES

CCOC(=O)C1CC(CCC1=O)(F)F

InChI

InChI=1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h6H,2-5H2,1H3

InChIKey

IYUYMCKYKODONH-UHFFFAOYSA-N

Compound name

ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 206.07545 Da
Monoisotopic Mass: 1.6
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]+	207.08273	139.6
[M+Na]+	229.06467	147.1
[M-H]-	205.06817	140.5
[M+NH4]+	224.10927	160.7
[M+K]+	245.03861	146.2
[M+H-H2O]+	189.07271	133.5
[M+HCOO]-	251.07365	157.8
[M+CH3COO]-	265.08930	184.2
[M+Na-2H]-	227.05012	142.5
[M]+	206.07490	136.2
[M]-	206.07600	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe