CID 2778488

1,1-difluoropentane-2,4-dione

Structural Information

Molecular Formula

C₅H₆F₂O₂

SMILES

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

InChI

InChI=1S/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h5H,2H2,1H3

InChIKey

XUGVULWHXORSOM-UHFFFAOYSA-N

Compound name

1,1-difluoropentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 136.03358 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]+	137.040856	122.2
[M+Na]+	159.022798	129.8
[M-H]-	135.026304	120.2
[M+NH4]+	154.067403	143.7
[M+K]+	174.996738	130.1
[M+H-H2O]+	119.030840	116.3
[M+HCOO]-	181.031781	142.2
[M+CH3COO]-	195.047431	174.3
[M+Na-2H]-	157.008246	125.1
[M]+	136.03303142	120.2
[M]-	136.03412858	120.2

Literature stripe

literature stripe

Patent stripe

patents stripe