CID 139022480

2015624-53-8

Structural Information

Molecular Formula

C₈H₁₄F₂O₂

SMILES

CC(C)(CC(=O)OC)C(C)(F)F

InChI

InChI=1S/C8H14F2O2/c1-7(2,8(3,9)10)5-6(11)12-4/h5H2,1-4H3

InChIKey

IJXTZHWHIUWQBR-UHFFFAOYSA-N

Compound name

methyl 4,4-difluoro-3,3-dimethylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.09619 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]+	181.10347	136.4
[M+Na]+	203.08541	144.0
[M-H]-	179.08891	134.4
[M+NH4]+	198.13001	156.8
[M+K]+	219.05935	144.1
[M+H-H2O]+	163.09345	131.1
[M+HCOO]-	225.09439	154.2
[M+CH3COO]-	239.11004	182.7
[M+Na-2H]-	201.07086	141.8
[M]+	180.09564	136.5
[M]-	180.09674	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.