CID 67245996

Ethyl 4,4-difluoro-4-phenylbutanoate

Structural Information

Molecular Formula

C₁₂H₁₄F₂O₂

SMILES

CCOC(=O)CCC(C1=CC=CC=C1)(F)F

InChI

InChI=1S/C12H14F2O2/c1-2-16-11(15)8-9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey

ZQSXCFCBUXQYAT-UHFFFAOYSA-N

Compound name

ethyl 4,4-difluoro-4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 228.09619 Da
Monoisotopic Mass: 2.9
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]+	229.10347	149.0
[M+Na]+	251.08541	155.8
[M-H]-	227.08891	149.6
[M+NH4]+	246.13001	167.0
[M+K]+	267.05935	153.6
[M+H-H2O]+	211.09345	141.3
[M+HCOO]-	273.09439	168.6
[M+CH3COO]-	287.11004	189.5
[M+Na-2H]-	249.07086	153.9
[M]+	228.09564	148.7
[M]-	228.09674	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe