CID 14172439

129922-56-1

Structural Information

Molecular Formula

C₆H₆F₂O₂

SMILES

CCOC(=O)C#CC(F)F

InChI

InChI=1S/C6H6F2O2/c1-2-10-6(9)4-3-5(7)8/h5H,2H2,1H3

InChIKey

PMXSBDAVCWLEAN-UHFFFAOYSA-N

Compound name

ethyl 4,4-difluorobut-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 148.03358 Da
Monoisotopic Mass: 1.7
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]+	149.04086	122.5
[M+Na]+	171.02280	132.0
[M-H]-	147.02630	119.9
[M+NH4]+	166.06740	141.5
[M+K]+	186.99674	131.2
[M+H-H2O]+	131.03084	110.6
[M+HCOO]-	193.03178	137.9
[M+CH3COO]-	207.04743	182.7
[M+Na-2H]-	169.00825	125.9
[M]+	148.03303	116.3
[M]-	148.03413	116.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe