CID 2779138

Cyclohexanecarboxylic acid, 4,4-difluoro-, ethyl ester

Structural Information

Molecular Formula

C₉H₁₄F₂O₂

SMILES

CCOC(=O)C1CCC(CC1)(F)F

InChI

InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3

InChIKey

HZZDWLBBNSDYQM-UHFFFAOYSA-N

Compound name

ethyl 4,4-difluorocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 671
Patents: 192.09619 Da
Monoisotopic Mass: 2.3
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]+	193.10347	139.5
[M+Na]+	215.08541	145.8
[M-H]-	191.08891	140.0
[M+NH4]+	210.13001	160.9
[M+K]+	231.05935	145.0
[M+H-H2O]+	175.09345	133.1
[M+HCOO]-	237.09439	157.3
[M+CH3COO]-	251.11004	181.9
[M+Na-2H]-	213.07086	142.8
[M]+	192.09564	134.9
[M]-	192.09674	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe