CID 73943

1,1,1-trifluoro-2,4-pentanedione

Structural Information

Molecular Formula

C₅H₅F₃O₂

SMILES

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

InChI

InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

InChIKey

SHXHPUAKLCCLDV-UHFFFAOYSA-N

Compound name

1,1,1-trifluoropentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 22
References: 9135
Patents: 154.02417 Da
Monoisotopic Mass: 0.9
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]+	155.03145	124.0
[M+Na]+	177.01339	132.4
[M-H]-	153.01689	120.8
[M+NH4]+	172.05799	145.0
[M+K]+	192.98733	132.2
[M+H-H2O]+	137.02143	117.7
[M+HCOO]-	199.02237	142.4
[M+CH3COO]-	213.03802	175.9
[M+Na-2H]-	174.99884	128.2
[M]+	154.02362	120.8
[M]-	154.02472	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe