CID 2774453

3-fluoro-2-butanone

Structural Information

Molecular Formula

SMILES

CC(C(=O)C)F

InChI

InChI=1S/C4H7FO/c1-3(5)4(2)6/h3H,1-2H3

InChIKey

LJOQCXPELWJBRK-UHFFFAOYSA-N

Compound name

3-fluorobutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 90.048096 Da
Monoisotopic Mass: 0.7
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]+	91.055372	113.5
[M+Na]+	113.037314	121.4
[M-H]-	89.040820	113.0
[M+NH4]+	108.081919	137.2
[M+K]+	129.011254	122.2
[M+H-H2O]+	73.045356	108.8
[M+HCOO]-	135.046297	135.4
[M+CH3COO]-	149.061947	166.7
[M+Na-2H]-	111.022762	118.7
[M]+	90.04754742	112.2
[M]-	90.04864458	112.2

Literature stripe

literature stripe

Patent stripe

patents stripe